(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one

C12H18O — CID 131107901

IUPAC(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one
SMILESC[C@@H]1C=C2CCCC[C@@H]2CC(=O)C1
InChIInChI=1S/C12H18O/c1-9-6-10-4-2-3-5-11(10)8-12(13)7-9/h6,9,11H,2-5,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyDXMWNWSHRTUJRQ-MWLCHTKSSA-N
MW178.27 g/mol
LogP3.10
Rot. Bonds

About (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one

(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one (PubChem CID 131107901) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one
PubChem CID131107901
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one
SMILESC[C@@H]1C=C2CCCC[C@@H]2CC(=O)C1
InChIInChI=1S/C12H18O/c1-9-6-10-4-2-3-5-11(10)8-12(13)7-9/h6,9,11H,2-5,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyDXMWNWSHRTUJRQ-MWLCHTKSSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one with MolForge

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Related Compounds

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1,5,6,7,8,8a-hexahydronaphthalen-2-ol
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3-cycloheptylcyclopent-2-en-1-amine
CID 82925386
4-methylcyclooct-2-en-1-one
CID 91000254
7-propan-2-yloxy-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 123342479
3-methylcycloheptan-1-one
CID 534955
3-chloro-1-cyclohexylcyclohexene
CID 65177444
3-pyrimidin-5-ylcycloheptan-1-one
CID 64505980
6-methylcyclodecan-1-one
CID 121216307
(1E)-1-cyclohexylcyclododecene
CID 139760943
(1E)-1-cyclohexylcyclodecene
CID 139760930
3-methylcyclooctan-1-one
CID 12892221

Frequently Asked Questions

What is the IUPAC name of (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one?
The IUPAC name of (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one (CID 131107901) is (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one.
What is the SMILES notation for (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one?
The canonical SMILES for (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one is C[C@@H]1C=C2CCCC[C@@H]2CC(=O)C1.
What is the InChIKey of (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one?
The InChIKey is DXMWNWSHRTUJRQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18O/c1-9-6-10-4-2-3-5-11(10)8-12(13)7-9/h6,9,11H,2-5,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one?
(4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one has a molecular weight of 178.27 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S)-8-methyl-1,2,3,4,4a,5,7,8-octahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 131107901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).