(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one

C34H34O8 — CID 10769382

IUPAC(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@@]2(O)C(=O)OC[C@@H]2[C@H](O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34O8/c1-38-30-17-25(13-15-28(30)40-20-23-9-5-3-6-10-23)19-34(37)27(22-42-33(34)36)32(35)26-14-16-29(31(18-26)39-2)41-21-24-11-7-4-8-12-24/h3-18,27,32,35,37H,19-22H2,1-2H3/t27-,32-,34+/m1/s1
InChIKeyZDQJDRKRZAWBBE-CHLKPWHMSA-N
MW570.64 g/mol
LogP5.04
Rot. Bonds12

About (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one

(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one (PubChem CID 10769382) has the molecular formula C34H34O8 and a molecular weight of 570.64 g/mol. Its IUPAC name is (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
PubChem CID10769382
Molecular FormulaC34H34O8
Molecular Weight570.64 g/mol
Exact Mass570.23
IUPAC Name(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@@]2(O)C(=O)OC[C@@H]2[C@H](O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C34H34O8/c1-38-30-17-25(13-15-28(30)40-20-23-9-5-3-6-10-23)19-34(37)27(22-42-33(34)36)32(35)26-14-16-29(31(18-26)39-2)41-21-24-11-7-4-8-12-24/h3-18,27,32,35,37H,19-22H2,1-2H3/t27-,32-,34+/m1/s1
InChIKeyZDQJDRKRZAWBBE-CHLKPWHMSA-N
XLogP5.04
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one with MolForge

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Related Compounds

(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
CID 162399327
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 177491975
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
4-[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158061300
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(3-methoxy-4-phenylmethoxyphenyl)-(3-phenylmethoxy-2H-pyran-2-yl)methanol
CID 140976761
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
4-(iodomethyl)-2-methoxy-1-phenylmethoxybenzene
CID 11164050
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one (CID 10769382) is (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one is COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2[C@H](O)c2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is ZDQJDRKRZAWBBE-CHLKPWHMSA-N. The full InChI is InChI=1S/C34H34O8/c1-38-30-17-25(13-15-28(30)40-20-23-9-5-3-6-10-23)19-34(37)27(22-42-33(34)36)32(35)26-14-16-29(31(18-26)39-2)41-21-24-11-7-4-8-12-24/h3-18,27,32,35,37H,19-22H2,1-2H3/t27-,32-,34+/m1/s1.
What are the key properties of (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one?
(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 570.64 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 10769382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).