(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one

C10H14O — CID 102053101

IUPAC(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
SMILESO=C1CC[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-2,8-9H,3-7H2/t8-,9-/m0/s1
InChIKeyXTACKJBESZJGJZ-IUCAKERBSA-N
MW150.22 g/mol
LogP2.32
Rot. Bonds

About (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one

(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 102053101) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID102053101
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one
SMILESO=C1CC[C@@H]2CC=CC[C@H]2C1
InChIInChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-2,8-9H,3-7H2/t8-,9-/m0/s1
InChIKeyXTACKJBESZJGJZ-IUCAKERBSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aS)-1,3,3a,4,7,7a-hexahydroinden-2-one
CID 11029897
3-cyclohexylcyclopentan-1-one
CID 11105726
2-phosphanyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
CID 58885307
(4aS,7S,8aS)-7-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 12839726
6-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 67967191
formaldehyde;3-(4-methylcyclohexyl)cyclopentan-1-one
CID 142844571
5-(3-oxocyclopentyl)oxolan-2-one
CID 58454728
(4aS,8aS)-1,3,4,4a,8,8a-hexahydronaphthalene-2,7-dione
CID 101092885
2-methyl-1,3a,4,6,7,7a-hexahydroinden-5-one
CID 86257426
spiro[1,3,4,4a,5,7,8,8a-octahydronaphthalene-6,2'-1,3-dioxolane]-2-one
CID 567460
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
bicyclo[3.2.0]heptan-3-one
CID 12550422

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one (CID 102053101) is (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one is O=C1CC[C@@H]2CC=CC[C@H]2C1.
What is the InChIKey of (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is XTACKJBESZJGJZ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-2,8-9H,3-7H2/t8-,9-/m0/s1.
What are the key properties of (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one?
(4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 102053101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).