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

C39H60O14 — CID 118699904

IUPACbenzyl (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
SMILESCCOC(C)(C)C1OC(C(=O)OCC2C(C=C(C)C)C2(C)C)[C@@H](OCCOC(C)(C)C2OC(C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H60O14/c1-10-50-38(6,7)34-29(44)27(42)30(32(53-34)36(46)49-20-24-23(18-21(2)3)37(24,4)5)47-16-17-51-39(8,9)33-28(43)25(40)26(41)31(52-33)35(45)48-19-22-14-12-11-13-15-22/h11-15,18,23-34,40-44H,10,16-17,19-20H2,1-9H3/t23?,24?,25-,26-,27+,28?,29-,30-,31?,32?,33?,34?/m0/s1
InChIKeyLLFINZYGRXUZNX-ZVBABGNPSA-N
MW752.89 g/mol
LogP1.85
Rot. Bonds16

About 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

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 (PubChem CID 118699904) has the molecular formula C39H60O14 and a molecular weight of 752.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID118699904
Molecular FormulaC39H60O14
Molecular Weight752.89 g/mol
Exact Mass752.40
IUPAC Namebenzyl (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
SMILESCCOC(C)(C)C1OC(C(=O)OCC2C(C=C(C)C)C2(C)C)[C@@H](OCCOC(C)(C)C2OC(C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H60O14/c1-10-50-38(6,7)34-29(44)27(42)30(32(53-34)36(46)49-20-24-23(18-21(2)3)37(24,4)5)47-16-17-51-39(8,9)33-28(43)25(40)26(41)31(52-33)35(45)48-19-22-14-12-11-13-15-22/h11-15,18,23-34,40-44H,10,16-17,19-20H2,1-9H3/t23?,24?,25-,26-,27+,28?,29-,30-,31?,32?,33?,34?/m0/s1
InChIKeyLLFINZYGRXUZNX-ZVBABGNPSA-N
XLogP1.85
TPSA199.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.89
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[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
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
1-O-propyl 2-O-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-phenylmethoxycarbonyloxan-2-yl] benzene-1,2-dicarboxylate
CID 169444328
benzyl (2S,3S,4R,5R,6S)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carboxylate
CID 122403648
2,2-dimethyl-3-(phenylmethoxymethyl)cyclopropane-1-carbaldehyde
CID 13457405
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
trans-benzyl (1R,3R)-3-[2-fluoro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54107449
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
CID 102421799
benzyl 3-formyl-6,6-dimethyl-2-oxabicyclo[3.1.0]hexane-4-carboxylate
CID 54429052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(C)(C)C1OC(C(=O)OCC2C(C=C(C)C)C2(C)C)[C@@H](OCCOC(C)(C)C2OC(C(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is LLFINZYGRXUZNX-ZVBABGNPSA-N. The full InChI is InChI=1S/C39H60O14/c1-10-50-38(6,7)34-29(44)27(42)30(32(53-34)36(46)49-20-24-23(18-21(2)3)37(24,4)5)47-16-17-51-39(8,9)33-28(43)25(40)26(41)31(52-33)35(45)48-19-22-14-12-11-13-15-22/h11-15,18,23-34,40-44H,10,16-17,19-20H2,1-9H3/t23?,24?,25-,26-,27+,28?,29-,30-,31?,32?,33?,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 752.89 g/mol, XLogP of 1.85, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118699904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).