methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C33H46O11 — CID 126764300

IUPACmethyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OCC2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C33H46O11/c1-20-21(2)30(40-17-23-11-7-5-8-12-23)31(41-18-24-13-9-6-10-14-24)43-27(20)19-42-33(32(38)39-4)15-25(35)22(3)29(44-33)28(37)26(36)16-34/h5-14,20-22,25-31,34-37H,15-19H2,1-4H3/t20-,21-,22?,25?,26+,27?,28+,29?,30?,31+,33?/m0/s1
InChIKeyGFGVFXFNNXIAJK-XYKFIBIYSA-N
MW618.72 g/mol
LogP2.17
Rot. Bonds13

About methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 126764300) has the molecular formula C33H46O11 and a molecular weight of 618.72 g/mol. Its IUPAC name is methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID126764300
Molecular FormulaC33H46O11
Molecular Weight618.72 g/mol
Exact Mass618.30
IUPAC Namemethyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OCC2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C33H46O11/c1-20-21(2)30(40-17-23-11-7-5-8-12-23)31(41-18-24-13-9-6-10-14-24)43-27(20)19-42-33(32(38)39-4)15-25(35)22(3)29(44-33)28(37)26(36)16-34/h5-14,20-22,25-31,34-37H,15-19H2,1-4H3/t20-,21-,22?,25?,26+,27?,28+,29?,30?,31+,33?/m0/s1
InChIKeyGFGVFXFNNXIAJK-XYKFIBIYSA-N
XLogP2.17
TPSA153.37 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R,4R,5R)-2-[[(3S,4S,6S)-6-methoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
CID 158577213
methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
methyl (2R,4S,5R,6R)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 176908963
methyl (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 129200878
2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 122463662
methyl (2S,4S,5R,6R)-5-[acetyl(benzyl)amino]-2-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4-phenylmethoxy-6-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]oxane-2-carboxylate
CID 101468459
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101469264
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 10348125
methyl (2S,4S,5R,6R)-5-acetamido-2-hydroxy-4-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 25209240
tert-butyl-[[(3S,4S)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-dimethylsilane
CID 158326767
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[(2S)-2-carboxy-2-(phenylmethoxycarbonylamino)ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 11040426
(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6R)-5-acetamido-6-(2-aminoethoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 161497608

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 126764300) is methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)C1(OCC2O[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H](C)[C@@H]2C)CC(O)C(C)C([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is GFGVFXFNNXIAJK-XYKFIBIYSA-N. The full InChI is InChI=1S/C33H46O11/c1-20-21(2)30(40-17-23-11-7-5-8-12-23)31(41-18-24-13-9-6-10-14-24)43-27(20)19-42-33(32(38)39-4)15-25(35)22(3)29(44-33)28(37)26(36)16-34/h5-14,20-22,25-31,34-37H,15-19H2,1-4H3/t20-,21-,22?,25?,26+,27?,28+,29?,30?,31+,33?/m0/s1.
What are the key properties of methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 618.72 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4S,6R)-3,4-dimethyl-5,6-bis(phenylmethoxy)oxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 126764300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).