(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one

C26H32O12 — CID 154812538

IUPAC(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
SMILESCOc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O
InChIInChI=1S/C26H32O12/c1-35-17-7-12(3-4-16(17)28)9-26(34)14(11-37-25(26)33)5-13-6-15(20(29)18(8-13)36-2)24-23(32)22(31)21(30)19(10-27)38-24/h3-4,6-8,14,19,21-24,27-32,34H,5,9-11H2,1-2H3/t14-,19+,21+,22-,23+,24-,26-/m0/s1
InChIKeyLIIDAMUJPFBXAR-GQJHZGJWSA-N
MW536.53 g/mol
LogP-0.68
Rot. Bonds8

About (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one

(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one (PubChem CID 154812538) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
PubChem CID154812538
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
SMILESCOc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O
InChIInChI=1S/C26H32O12/c1-35-17-7-12(3-4-16(17)28)9-26(34)14(11-37-25(26)33)5-13-6-15(20(29)18(8-13)36-2)24-23(32)22(31)21(30)19(10-27)38-24/h3-4,6-8,14,19,21-24,27-32,34H,5,9-11H2,1-2H3/t14-,19+,21+,22-,23+,24-,26-/m0/s1
InChIKeyLIIDAMUJPFBXAR-GQJHZGJWSA-N
XLogP-0.68
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one with MolForge

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Related Compounds

3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
CID 142844671
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 87948563
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
(3R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3,4-dimethoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 135083034
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10995118
(3R,4S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(R)-(4-hydroxy-3-methoxyphenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-one
CID 102190930
(3R,4R)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 23757184

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one?
The IUPAC name of (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one (CID 154812538) is (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one.
What is the SMILES notation for (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one?
The canonical SMILES for (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one is COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O.
What is the InChIKey of (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one?
The InChIKey is LIIDAMUJPFBXAR-GQJHZGJWSA-N. The full InChI is InChI=1S/C26H32O12/c1-35-17-7-12(3-4-16(17)28)9-26(34)14(11-37-25(26)33)5-13-6-15(20(29)18(8-13)36-2)24-23(32)22(31)21(30)19(10-27)38-24/h3-4,6-8,14,19,21-24,27-32,34H,5,9-11H2,1-2H3/t14-,19+,21+,22-,23+,24-,26-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one?
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one has a molecular weight of 536.53 g/mol, XLogP of -0.68, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one is sourced from PubChem (CID 154812538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).