(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one

C20H20O8 — CID 45268130

IUPAC(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
SMILESCOc1cc(C(=O)[C@H]2COC(=O)[C@@H]2C(O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17,19,21-22,24H,9H2,1-2H3/t12-,17-,19?/m0/s1
InChIKeyRRIZOVJWVCWMSO-OWVMMGIVSA-N
MW388.37 g/mol
LogP1.82
Rot. Bonds6

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

(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one (PubChem CID 45268130) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
PubChem CID45268130
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one
SMILESCOc1cc(C(=O)[C@H]2COC(=O)[C@@H]2C(O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17,19,21-22,24H,9H2,1-2H3/t12-,17-,19?/m0/s1
InChIKeyRRIZOVJWVCWMSO-OWVMMGIVSA-N
XLogP1.82
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one?
The IUPAC name of (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one (CID 45268130) is (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one.
What is the SMILES notation for (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one?
The canonical SMILES for (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one is COc1cc(C(=O)[C@H]2COC(=O)[C@@H]2C(O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one?
The InChIKey is RRIZOVJWVCWMSO-OWVMMGIVSA-N. The full InChI is InChI=1S/C20H20O8/c1-26-15-7-10(3-5-13(15)21)18(23)12-9-28-20(25)17(12)19(24)11-4-6-14(22)16(8-11)27-2/h3-8,12,17,19,21-22,24H,9H2,1-2H3/t12-,17-,19?/m0/s1.
What are the key properties of (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one?
(3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one has a molecular weight of 388.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-4-(4-hydroxy-3-methoxybenzoyl)oxolan-2-one is sourced from PubChem (CID 45268130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).