(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one

C25H20O9 — CID 162907468

IUPAC(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
SMILESCOc1cc([C@H]2c3c(oc4cc(O)cc(O)c4c3=O)-c3cc(O)c(O)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-14(9-26)12-7-16(29)17(30)8-13(12)25-23(21)24(32)22-18(31)5-11(27)6-20(22)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21+/m0/s1
InChIKeyKQRVYPVRZSAZBB-LHSJRXKWSA-N
MW464.43 g/mol
LogP3.22
Rot. Bonds3

About (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one

(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one (PubChem CID 162907468) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one.

Molecular Properties

Compound Name(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
PubChem CID162907468
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Name(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
SMILESCOc1cc([C@H]2c3c(oc4cc(O)cc(O)c4c3=O)-c3cc(O)c(O)cc3[C@@H]2CO)ccc1O
InChIInChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-14(9-26)12-7-16(29)17(30)8-13(12)25-23(21)24(32)22-18(31)5-11(27)6-20(22)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21+/m0/s1
InChIKeyKQRVYPVRZSAZBB-LHSJRXKWSA-N
XLogP3.22
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,3,8,10-tetrahydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one
CID 162956328
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13245586
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 42433478
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 51402809
3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 59848189
3-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74982343
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]chromen-4-one
CID 146036318
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 13344657
5,7-dihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
CID 10389701
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449
(2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydrochromen-4-one
CID 42607998
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5491630

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?
The IUPAC name of (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one (CID 162907468) is (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one.
What is the SMILES notation for (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?
The canonical SMILES for (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one is COc1cc([C@H]2c3c(oc4cc(O)cc(O)c4c3=O)-c3cc(O)c(O)cc3[C@@H]2CO)ccc1O.
What is the InChIKey of (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?
The InChIKey is KQRVYPVRZSAZBB-LHSJRXKWSA-N. The full InChI is InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-14(9-26)12-7-16(29)17(30)8-13(12)25-23(21)24(32)22-18(31)5-11(27)6-20(22)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21+/m0/s1.
What are the key properties of (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one?
(5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one has a molecular weight of 464.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2,3,8,10-tetrahydroxy-6-(4-hydroxy-3-methoxyphenyl)-5-(hydroxymethyl)-5,6-dihydrobenzo[c]xanthen-7-one is sourced from PubChem (CID 162907468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).