(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one

C25H26O6 — CID 163043454

IUPAC(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one
SMILESCC1(C)CCC[C@@H]2COc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3C[C@H]21
InChIInChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3/t14-,16-/m1/s1
InChIKeyNKZVXBLXJXFAAZ-GDBMZVCRSA-N
MW422.48 g/mol
LogP4.95
Rot. Bonds1

About (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one

(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one (PubChem CID 163043454) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one.

Molecular Properties

Compound Name(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one
PubChem CID163043454
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one
SMILESCC1(C)CCC[C@@H]2COc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3C[C@H]21
InChIInChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3/t14-,16-/m1/s1
InChIKeyNKZVXBLXJXFAAZ-GDBMZVCRSA-N
XLogP4.95
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one with MolForge

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Related Compounds

5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]pyrrolidin-2-one
CID 71472716
4-[(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]benzoic acid
CID 97425507
(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424630
8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 163090228
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163034375
5-hydroxy-2-(4-hydroxyphenyl)spiro[9H-furo[2,3-h]chromene-8,2'-oxolane]-4-one
CID 132581667
2-(3,4-dihydroxyphenyl)-10-(2,3-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827011
8-[(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 101206709
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
CID 162813948
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
[5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 14681456
[(2R,3S,4S,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 162952515

Frequently Asked Questions

What is the IUPAC name of (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one?
The IUPAC name of (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one (CID 163043454) is (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one.
What is the SMILES notation for (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one?
The canonical SMILES for (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one is CC1(C)CCC[C@@H]2COc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3C[C@H]21.
What is the InChIKey of (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one?
The InChIKey is NKZVXBLXJXFAAZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C25H26O6/c1-25(2)7-3-4-14-12-30-22-11-20(29)23-19(28)10-21(13-5-6-17(26)18(27)8-13)31-24(23)15(22)9-16(14)25/h5-6,8,10-11,14,16,26-27,29H,3-4,7,9,12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one?
(8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one has a molecular weight of 422.48 g/mol, XLogP of 4.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,12aR)-2-(3,4-dihydroxyphenyl)-5-hydroxy-12,12-dimethyl-8a,9,10,11,12a,13-hexahydro-8H-chromeno[7,8-c][2]benzoxepin-4-one is sourced from PubChem (CID 163043454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).