[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

C31H34O10 — CID 102188497

IUPAC[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)[C@@H](O)Cc1cccc(C(=O)OC[C@H]2[C@@H](Cc3ccc(OC)c(O)c3)CO[C@@H]2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C31H34O10/c1-37-27-10-7-19(13-25(27)33)12-22-16-40-29(20-8-9-24(32)28(15-20)38-2)23(22)17-41-30(35)21-6-4-5-18(11-21)14-26(34)31(36)39-3/h4-11,13,15,22-23,26,29,32-34H,12,14,16-17H2,1-3H3/t22-,23-,26-,29+/m0/s1
InChIKeyLRVLGHIFAINSQC-LXULYPBRSA-N
MW566.60 g/mol
LogP3.59
Rot. Bonds11

About [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate (PubChem CID 102188497) has the molecular formula C31H34O10 and a molecular weight of 566.60 g/mol. Its IUPAC name is [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate
PubChem CID102188497
Molecular FormulaC31H34O10
Molecular Weight566.60 g/mol
Exact Mass566.22
IUPAC Name[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate
SMILESCOC(=O)[C@@H](O)Cc1cccc(C(=O)OC[C@H]2[C@@H](Cc3ccc(OC)c(O)c3)CO[C@@H]2c2ccc(O)c(OC)c2)c1
InChIInChI=1S/C31H34O10/c1-37-27-10-7-19(13-25(27)33)12-22-16-40-29(20-8-9-24(32)28(15-20)38-2)23(22)17-41-30(35)21-6-4-5-18(11-21)14-26(34)31(36)39-3/h4-11,13,15,22-23,26,29,32-34H,12,14,16-17H2,1-3H3/t22-,23-,26-,29+/m0/s1
InChIKeyLRVLGHIFAINSQC-LXULYPBRSA-N
XLogP3.59
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.60
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate with MolForge

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Related Compounds

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
CID 102280073
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603
(2S,3S,4S,5R,6R)-6-[4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]oxane-2,3,4,5-tetrol
CID 86575628
(2S,3R,4S,5S,6R)-2-[4-[[(3S,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102322385
(2R,3S,4R,5R,6S)-2-[4-[(2R,3R,4S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905342
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
CID 118609980

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate?
The IUPAC name of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate (CID 102188497) is [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate.
What is the SMILES notation for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate?
The canonical SMILES for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate is COC(=O)[C@@H](O)Cc1cccc(C(=O)OC[C@H]2[C@@H](Cc3ccc(OC)c(O)c3)CO[C@@H]2c2ccc(O)c(OC)c2)c1.
What is the InChIKey of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate?
The InChIKey is LRVLGHIFAINSQC-LXULYPBRSA-N. The full InChI is InChI=1S/C31H34O10/c1-37-27-10-7-19(13-25(27)33)12-22-16-40-29(20-8-9-24(32)28(15-20)38-2)23(22)17-41-30(35)21-6-4-5-18(11-21)14-26(34)31(36)39-3/h4-11,13,15,22-23,26,29,32-34H,12,14,16-17H2,1-3H3/t22-,23-,26-,29+/m0/s1.
What are the key properties of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate?
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate has a molecular weight of 566.60 g/mol, XLogP of 3.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate is sourced from PubChem (CID 102188497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).