(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

C30H34O10 — CID 163033765

IUPAC(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O
InChIInChI=1S/C30H34O10/c1-38-26-10-16(3-5-25(26)34)8-21-20(15-40-30(21)37)7-17-9-22(29(36)27(11-17)39-2)23(14-32)28(35)18-4-6-24(33)19(12-18)13-31/h3-6,9-12,20-21,23,28,31-36H,7-8,13-15H2,1-2H3/t20-,21+,23-,28+/m0/s1
InChIKeyZYOJOPBUBPCEAV-LYZVBOMBSA-N
MW554.59 g/mol
LogP2.70
Rot. Bonds11

About (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 163033765) has the molecular formula C30H34O10 and a molecular weight of 554.59 g/mol. Its IUPAC name is (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID163033765
Molecular FormulaC30H34O10
Molecular Weight554.59 g/mol
Exact Mass554.22
IUPAC Name(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O
InChIInChI=1S/C30H34O10/c1-38-26-10-16(3-5-25(26)34)8-21-20(15-40-30(21)37)7-17-9-22(29(36)27(11-17)39-2)23(14-32)28(35)18-4-6-24(33)19(12-18)13-31/h3-6,9-12,20-21,23,28,31-36H,7-8,13-15H2,1-2H3/t20-,21+,23-,28+/m0/s1
InChIKeyZYOJOPBUBPCEAV-LYZVBOMBSA-N
XLogP2.70
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 52.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 163033765) is (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c(O)c([C@H](CO)[C@H](O)c3ccc(O)c(CO)c3)c2)ccc1O.
What is the InChIKey of (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is ZYOJOPBUBPCEAV-LYZVBOMBSA-N. The full InChI is InChI=1S/C30H34O10/c1-38-26-10-16(3-5-25(26)34)8-21-20(15-40-30(21)37)7-17-9-22(29(36)27(11-17)39-2)23(14-32)28(35)18-4-6-24(33)19(12-18)13-31/h3-6,9-12,20-21,23,28,31-36H,7-8,13-15H2,1-2H3/t20-,21+,23-,28+/m0/s1.
What are the key properties of (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
(3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 554.59 g/mol, XLogP of 2.70, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[3-[(1S,2R)-1,3-dihydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 163033765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).