(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

C21H26O3 — CID 54561141

IUPAC(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC1(C)Oc2cc(C3C=CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C21H26O3/c1-21(2)17-9-8-15(22)12-16(17)20-18(23)10-14(11-19(20)24-21)13-6-4-3-5-7-13/h4,6,10-11,13,16-17,23H,3,5,7-9,12H2,1-2H3/t13?,16-,17+/m1/s1
InChIKeyZQPZEUGNFDHSIZ-IIZJFRANSA-N
MW326.44 g/mol
LogP4.84
Rot. Bonds1

About (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one (PubChem CID 54561141) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.

Molecular Properties

Compound Name(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
PubChem CID54561141
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
SMILESCC1(C)Oc2cc(C3C=CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C21H26O3/c1-21(2)17-9-8-15(22)12-16(17)20-18(23)10-14(11-19(20)24-21)13-6-4-3-5-7-13/h4,6,10-11,13,16-17,23H,3,5,7-9,12H2,1-2H3/t13?,16-,17+/m1/s1
InChIKeyZQPZEUGNFDHSIZ-IIZJFRANSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aS,10aR)-3-cyclohex-2-en-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

3-(cyclohepten-1-yl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 21324846
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
(6aR,10aR)-6,6-dimethyl-9-methylidene-3-propyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol
CID 15114763
(6aS,10aS)-1-methoxy-6,6-dimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
CID 21120669
(6aR,9S,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-3-carbaldehyde
CID 46900275
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 (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The IUPAC name of (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) is (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one.
What is the SMILES notation for (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The canonical SMILES for (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is CC1(C)Oc2cc(C3C=CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@@H]21.
What is the InChIKey of (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
The InChIKey is ZQPZEUGNFDHSIZ-IIZJFRANSA-N. The full InChI is InChI=1S/C21H26O3/c1-21(2)17-9-8-15(22)12-16(17)20-18(23)10-14(11-19(20)24-21)13-6-4-3-5-7-13/h4,6,10-11,13,16-17,23H,3,5,7-9,12H2,1-2H3/t13?,16-,17+/m1/s1.
What are the key properties of (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one?
(6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one has a molecular weight of 326.44 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-3-cyclohex-2-en-1-yl-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one is sourced from PubChem (CID 54561141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).