12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one

C27H26O5 — CID 102098013

IUPAC12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4cc(O)ccc4c32)cc1OC
InChIInChI=1S/C27H26O5/c1-27(2)13-19(29)26-23(14-27)32-21-10-5-15-11-17(28)7-8-18(15)25(21)24(26)16-6-9-20(30-3)22(12-16)31-4/h5-12,24,28H,13-14H2,1-4H3
InChIKeyQERBGOKRUQZSKL-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.73
Rot. Bonds3

About 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one

12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one (PubChem CID 102098013) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one.

Molecular Properties

Compound Name12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
PubChem CID102098013
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4cc(O)ccc4c32)cc1OC
InChIInChI=1S/C27H26O5/c1-27(2)13-19(29)26-23(14-27)32-21-10-5-15-11-17(28)7-8-18(15)25(21)24(26)16-6-9-20(30-3)22(12-16)31-4/h5-12,24,28H,13-14H2,1-4H3
InChIKeyQERBGOKRUQZSKL-UHFFFAOYSA-N
XLogP5.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one with MolForge

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Related Compounds

12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203
(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 1107067
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
(9S)-9-(3,4-dimethoxyphenyl)-13-(3-hydroxynaphthalen-2-yl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2008232
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 44541463
(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2013760
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-(naphthalen-2-yloxymethyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4977354
(9R)-9-(3,4-dimethoxyphenyl)-13-(2-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022123

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The IUPAC name of 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one (CID 102098013) is 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one.
What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The canonical SMILES for 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Oc3ccc4cc(O)ccc4c32)cc1OC.
What is the InChIKey of 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
The InChIKey is QERBGOKRUQZSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O5/c1-27(2)13-19(29)26-23(14-27)32-21-10-5-15-11-17(28)7-8-18(15)25(21)24(26)16-6-9-20(30-3)22(12-16)31-4/h5-12,24,28H,13-14H2,1-4H3.
What are the key properties of 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one?
12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one has a molecular weight of 430.50 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one is sourced from PubChem (CID 102098013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).