(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one

C21H20O6 — CID 132599118

IUPAC(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOc1ccc(CO[C@@H]2C[C@H](O)[C@H](O)c3oc4ccccc4c(=O)c32)cc1
InChIInChI=1S/C21H20O6/c1-25-13-8-6-12(7-9-13)11-26-17-10-15(22)20(24)21-18(17)19(23)14-4-2-3-5-16(14)27-21/h2-9,15,17,20,22,24H,10-11H2,1H3/t15-,17+,20-/m0/s1
InChIKeyCAUXUGNBQWESNY-VPWXQRGCSA-N
MW368.39 g/mol
LogP2.86
Rot. Bonds4

About (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one

(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one (PubChem CID 132599118) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one.

Molecular Properties

Compound Name(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID132599118
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one
SMILESCOc1ccc(CO[C@@H]2C[C@H](O)[C@H](O)c3oc4ccccc4c(=O)c32)cc1
InChIInChI=1S/C21H20O6/c1-25-13-8-6-12(7-9-13)11-26-17-10-15(22)20(24)21-18(17)19(23)14-4-2-3-5-16(14)27-21/h2-9,15,17,20,22,24H,10-11H2,1H3/t15-,17+,20-/m0/s1
InChIKeyCAUXUGNBQWESNY-VPWXQRGCSA-N
XLogP2.86
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one?
The IUPAC name of (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one (CID 132599118) is (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one.
What is the SMILES notation for (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one?
The canonical SMILES for (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one is COc1ccc(CO[C@@H]2C[C@H](O)[C@H](O)c3oc4ccccc4c(=O)c32)cc1.
What is the InChIKey of (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one?
The InChIKey is CAUXUGNBQWESNY-VPWXQRGCSA-N. The full InChI is InChI=1S/C21H20O6/c1-25-13-8-6-12(7-9-13)11-26-17-10-15(22)20(24)21-18(17)19(23)14-4-2-3-5-16(14)27-21/h2-9,15,17,20,22,24H,10-11H2,1H3/t15-,17+,20-/m0/s1.
What are the key properties of (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one?
(1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one has a molecular weight of 368.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3,4-dihydroxy-1-[(4-methoxyphenyl)methoxy]-1,2,3,4-tetrahydroxanthen-9-one is sourced from PubChem (CID 132599118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).