3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C22H28O3 — CID 21324846

IUPAC3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC1(C)Oc2cc(C3=CCCCCC3)cc(O)c2C2CC(=O)CCC21
InChIInChI=1S/C22H28O3/c1-22(2)18-10-9-16(23)13-17(18)21-19(24)11-15(12-20(21)25-22)14-7-5-3-4-6-8-14/h7,11-12,17-18,24H,3-6,8-10,13H2,1-2H3
InChIKeyFQVFQVJPLOMANY-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.36
Rot. Bonds1

About 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 21324846) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
PubChem CID21324846
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC1(C)Oc2cc(C3=CCCCCC3)cc(O)c2C2CC(=O)CCC21
InChIInChI=1S/C22H28O3/c1-22(2)18-10-9-16(23)13-17(18)21-19(24)11-15(12-20(21)25-22)14-7-5-3-4-6-8-14/h7,11-12,17-18,24H,3-6,8-10,13H2,1-2H3
InChIKeyFQVFQVJPLOMANY-UHFFFAOYSA-N
XLogP5.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-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

Related Compounds

(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 54561141
2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid
CID 121283207
(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-prop-2-enyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70614488
(6aR,10aR)-1-hydroxy-3-(2-methoxyethoxy)-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 58065044
3-[(E)-3,4-dimethylhex-3-en-2-yl]-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 70590683
(6aR)-1-hydroxy-6,6-dimethyl-3-(2,4,4,6,6-pentamethyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one;methanethiol
CID 155575219
[(2S)-pentan-2-yl] 2-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanoate
CID 171439777
(6aS,10aS)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 21120669
(6aR,10aR)-6,6-dimethyl-9-methylidene-3-propyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
CID 15114763
(6aR,10aR)-3-tert-butyl-N-cyclohexyl-1-hydroxy-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 166741004
1-fluoro-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 90808602
2-[(6aR,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]-2-methylpropanal
CID 156672784

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (CID 21324846) is 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is CC1(C)Oc2cc(C3=CCCCCC3)cc(O)c2C2CC(=O)CCC21.
What is the InChIKey of 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The InChIKey is FQVFQVJPLOMANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-22(2)18-10-9-16(23)13-17(18)21-19(24)11-15(12-20(21)25-22)14-7-5-3-4-6-8-14/h7,11-12,17-18,24H,3-6,8-10,13H2,1-2H3.
What are the key properties of 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 340.46 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 21324846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).