[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

C61H97F3O28Si — CID 158307382

IUPAC[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESC#CCOC(=O)C1O[C@@H](OCCO[C@@H]2C(C(=O)OCC#C[Si](C)(C)C)O[C@@H](OC(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)C.CC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC(F)(F)F)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C
InChIInChI=1S/C32H51F3O14.C29H46O14Si/c1-14(2)11-17-18(31(17,7)8)12-44-27(40)25-23(19(36)22(39)30(49-25)47-16(5)6)42-9-10-43-29-21(38)20(37)24(46-15(3)4)26(48-29)28(41)45-13-32(33,34)35;1-9-11-37-27(35)25-23(40-16(2)3)19(31)20(32)28(42-25)39-14-13-36-22-18(30)21(33)29(41-17(4)5)43-24(22)26(34)38-12-10-15-44(6,7)8/h11,15-26,29-30,36-39H,9-10,12-13H2,1-8H3;1,16-25,28-33H,11-14H2,2-8H3/t17?,18?,19-,20-,21+,22+,23+,24+,25?,26?,29-,30-;18-,19-,20+,21+,22+,23+,24?,25?,28-,29-/m11/s1
InChIKeyGNGBSRDWRNHSKK-PKWXINDOSA-N
MW1363.50 g/mol
LogP0.49
Rot. Bonds28

About [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate

[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (PubChem CID 158307382) has the molecular formula C61H97F3O28Si and a molecular weight of 1363.50 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
PubChem CID158307382
Molecular FormulaC61H97F3O28Si
Molecular Weight1363.50 g/mol
Exact Mass1362.59
IUPAC Name[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
SMILESC#CCOC(=O)C1O[C@@H](OCCO[C@@H]2C(C(=O)OCC#C[Si](C)(C)C)O[C@@H](OC(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)C.CC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC(F)(F)F)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C
InChIInChI=1S/C32H51F3O14.C29H46O14Si/c1-14(2)11-17-18(31(17,7)8)12-44-27(40)25-23(19(36)22(39)30(49-25)47-16(5)6)42-9-10-43-29-21(38)20(37)24(46-15(3)4)26(48-29)28(41)45-13-32(33,34)35;1-9-11-37-27(35)25-23(40-16(2)3)19(31)20(32)28(42-25)39-14-13-36-22-18(30)21(33)29(41-17(4)5)43-24(22)26(34)38-12-10-15-44(6,7)8/h11,15-26,29-30,36-39H,9-10,12-13H2,1-8H3;1,16-25,28-33H,11-14H2,2-8H3/t17?,18?,19-,20-,21+,22+,23+,24+,25?,26?,29-,30-;18-,19-,20+,21+,22+,23+,24?,25?,28-,29-/m11/s1
InChIKeyGNGBSRDWRNHSKK-PKWXINDOSA-N
XLogP0.49
TPSA377.80 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.50
LogP ≤ 50.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate with MolForge

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Related Compounds

3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 89273938
[3-(dimethylamino)phenyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-phenylmethoxycarbonyl-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;(4-methylphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(3-trimethylsilylprop-2-ynoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 162119551
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;ethyl (3S,4R,5S,6S)-3-[2-[(2S,3S,4R,5S)-3,4-dihydroxy-6-(methylcarbamoyl)-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 160717684
benzyl (3S,4R)-6-[2-[2-[(3S,4R,5S)-2-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methoxycarbonyl]-6-(2-ethoxypropan-2-yl)-4,5-dihydroxyoxan-3-yl]oxyethoxy]propan-2-yl]-3,4,5-trihydroxyoxane-2-carboxylate
CID 118699904
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
(2S,3S,4R,5S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid;4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid
CID 158242237
(4-hydroxyphenyl)methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-6-[1,3-dioxolan-2-ylmethyl(methyl)carbamoyl]-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate
CID 118698085
ethyl (3S,4R,5S)-3-[2-[(3S,4R,5S)-3,4-dihydroxy-5-methoxy-6-(methylcarbamoyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-methoxyoxane-2-carboxylate
CID 130360083
prop-2-ynyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 87621206
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563
cis-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 150476126

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate (CID 158307382) is [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is C#CCOC(=O)C1O[C@@H](OCCO[C@@H]2C(C(=O)OCC#C[Si](C)(C)C)O[C@@H](OC(C)C)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1OC(C)C.CC(C)=CC1C(COC(=O)C2O[C@@H](OC(C)C)[C@@H](O)[C@@H](O)[C@@H]2OCCO[C@@H]2OC(C(=O)OCC(F)(F)F)[C@@H](OC(C)C)[C@H](O)[C@@H]2O)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
The InChIKey is GNGBSRDWRNHSKK-PKWXINDOSA-N. The full InChI is InChI=1S/C32H51F3O14.C29H46O14Si/c1-14(2)11-17-18(31(17,7)8)12-44-27(40)25-23(19(36)22(39)30(49-25)47-16(5)6)42-9-10-43-29-21(38)20(37)24(46-15(3)4)26(48-29)28(41)45-13-32(33,34)35;1-9-11-37-27(35)25-23(40-16(2)3)19(31)20(32)28(42-25)39-14-13-36-22-18(30)21(33)29(41-17(4)5)43-24(22)26(34)38-12-10-15-44(6,7)8/h11,15-26,29-30,36-39H,9-10,12-13H2,1-8H3;1,16-25,28-33H,11-14H2,2-8H3/t17?,18?,19-,20-,21+,22+,23+,24+,25?,26?,29-,30-;18-,19-,20+,21+,22+,23+,24?,25?,28-,29-/m11/s1.
What are the key properties of [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate?
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate has a molecular weight of 1363.50 g/mol, XLogP of 0.49, 28 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-(2,2,2-trifluoroethoxycarbonyl)oxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate;3-trimethylsilylprop-2-ynyl (3S,4R,5S,6R)-3-[2-[(2R,3S,4R,5S)-3,4-dihydroxy-5-propan-2-yloxy-6-prop-2-ynoxycarbonyloxan-2-yl]oxyethoxy]-4,5-dihydroxy-6-propan-2-yloxyoxane-2-carboxylate is sourced from PubChem (CID 158307382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).