8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one

C19H22O2 — CID 142060839

IUPAC8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one
SMILESCC1=CCC2C(CCC3C(=O)c4c(O)cccc4CC32)C1
InChIInChI=1S/C19H22O2/c1-11-5-7-14-12(9-11)6-8-15-16(14)10-13-3-2-4-17(20)18(13)19(15)21/h2-5,12,14-16,20H,6-10H2,1H3
InChIKeyNXFDDCYJDDKFPC-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.13
Rot. Bonds

About 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one

8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one (PubChem CID 142060839) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one.

Molecular Properties

Compound Name8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one
PubChem CID142060839
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one
SMILESCC1=CCC2C(CCC3C(=O)c4c(O)cccc4CC32)C1
InChIInChI=1S/C19H22O2/c1-11-5-7-14-12(9-11)6-8-15-16(14)10-13-3-2-4-17(20)18(13)19(15)21/h2-5,12,14-16,20H,6-10H2,1H3
InChIKeyNXFDDCYJDDKFPC-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aS)-6-methyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-ol
CID 131176066
2-fluoro-7-hydroxy-2,3-dihydroinden-1-one
CID 141436604
(2S,7R,8S)-4-methyltricyclo[6.2.1.02,7]undec-4-ene
CID 90896353
(4aR,9aR)-5,8-dihydroxy-2,3-dimethyl-1,4,4a,9a-tetrahydroanthracene-9,10-dione
CID 98525501
8-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 130036440
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
CID 11456644
bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
CID 11456643
2-(1-hydroxyethyl)-7-methyl-2,3-dihydroinden-1-one
CID 90078917
5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
CID 101096225
5-hydroxy-2-methyl-2,3-dihydronaphthalene-1,4-dione
CID 14412241
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 142144963

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one?
The IUPAC name of 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one (CID 142060839) is 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one.
What is the SMILES notation for 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one?
The canonical SMILES for 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one is CC1=CCC2C(CCC3C(=O)c4c(O)cccc4CC32)C1.
What is the InChIKey of 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one?
The InChIKey is NXFDDCYJDDKFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2/c1-11-5-7-14-12(9-11)6-8-15-16(14)10-13-3-2-4-17(20)18(13)19(15)21/h2-5,12,14-16,20H,6-10H2,1H3.
What are the key properties of 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one?
8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one has a molecular weight of 282.38 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-3-methyl-4,4a,5,6,6a,12,12a,12b-octahydro-1H-benzo[a]anthracen-7-one is sourced from PubChem (CID 142060839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).