(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid

C34H34O7S — CID 132933787

IUPAC(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C(=O)O)O[C@@H]2Sc2ccccc2)cc1
InChIInChI=1S/C34H34O7S/c1-37-27-19-17-26(18-20-27)23-40-32-30(39-22-25-13-7-3-8-14-25)29(38-21-24-11-5-2-6-12-24)31(33(35)36)41-34(32)42-28-15-9-4-10-16-28/h2-20,29-32,34H,21-23H2,1H3,(H,35,36)/t29-,30-,31-,32-,34+/m0/s1
InChIKeyVKGBNSHNRDXMHR-DLRNAMLRSA-N
MW586.71 g/mol
LogP6.35
Rot. Bonds13

About (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid

(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid (PubChem CID 132933787) has the molecular formula C34H34O7S and a molecular weight of 586.71 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
PubChem CID132933787
Molecular FormulaC34H34O7S
Molecular Weight586.71 g/mol
Exact Mass586.20
IUPAC Name(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid
SMILESCOc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C(=O)O)O[C@@H]2Sc2ccccc2)cc1
InChIInChI=1S/C34H34O7S/c1-37-27-19-17-26(18-20-27)23-40-32-30(39-22-25-13-7-3-8-14-25)29(38-21-24-11-5-2-6-12-24)31(33(35)36)41-34(32)42-28-15-9-4-10-16-28/h2-20,29-32,34H,21-23H2,1H3,(H,35,36)/t29-,30-,31-,32-,34+/m0/s1
InChIKeyVKGBNSHNRDXMHR-DLRNAMLRSA-N
XLogP6.35
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 102575527
[(2R,3S,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 171773771
(2S,3R,4S,5R,6R)-2-(4-methoxyphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101216183
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(2S,3S,4S,5S,6R)-2-formyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
CID 71613613
(2S,3S,4S,5R,6S)-5-benzoyloxy-6-(4-methoxyphenoxy)-3,4-bis(phenylmethoxy)oxane-2-carboxylic acid
CID 11801432
[(2S,3S,4R,5R,6R)-3-(naphthalen-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 25194068
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
[(2R,3R,4R,5R,6S)-4-acetyloxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] acetate
CID 11546468
(2S,3S,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
CID 56606677
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid (CID 132933787) is (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid is COc1ccc(CO[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](C(=O)O)O[C@@H]2Sc2ccccc2)cc1.
What is the InChIKey of (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid?
The InChIKey is VKGBNSHNRDXMHR-DLRNAMLRSA-N. The full InChI is InChI=1S/C34H34O7S/c1-37-27-19-17-26(18-20-27)23-40-32-30(39-22-25-13-7-3-8-14-25)29(38-21-24-11-5-2-6-12-24)31(33(35)36)41-34(32)42-28-15-9-4-10-16-28/h2-20,29-32,34H,21-23H2,1H3,(H,35,36)/t29-,30-,31-,32-,34+/m0/s1.
What are the key properties of (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid?
(2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid has a molecular weight of 586.71 g/mol, XLogP of 6.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxane-2-carboxylic acid is sourced from PubChem (CID 132933787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).