(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one

C15H20O — CID 10910958

IUPAC(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
SMILESC[C@H]1C=CC[C@H]2[C@@H]3CC=C[C@H](C)[C@@H]3C(=O)[C@H]21
InChIInChI=1S/C15H20O/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15(16)13(9)11/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyGBEBARGQPYHTRP-LHEWDLALSA-N
MW216.32 g/mol
LogP3.23
Rot. Bonds

About (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one

(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one (PubChem CID 10910958) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one.

Molecular Properties

Compound Name(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
PubChem CID10910958
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one
SMILESC[C@H]1C=CC[C@H]2[C@@H]3CC=C[C@H](C)[C@@H]3C(=O)[C@H]21
InChIInChI=1S/C15H20O/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15(16)13(9)11/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13-,14-/m0/s1
InChIKeyGBEBARGQPYHTRP-LHEWDLALSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.23
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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one?
The IUPAC name of (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one (CID 10910958) is (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one.
What is the SMILES notation for (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one?
The canonical SMILES for (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one is C[C@H]1C=CC[C@H]2[C@@H]3CC=C[C@H](C)[C@@H]3C(=O)[C@H]21.
What is the InChIKey of (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one?
The InChIKey is GBEBARGQPYHTRP-LHEWDLALSA-N. The full InChI is InChI=1S/C15H20O/c1-9-5-3-7-11-12-8-4-6-10(2)14(12)15(16)13(9)11/h3-6,9-14H,7-8H2,1-2H3/t9-,10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one?
(1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one has a molecular weight of 216.32 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bS,8S,8aS,9aS)-1,8-dimethyl-1,4,4a,4b,5,8,8a,9a-octahydrofluoren-9-one is sourced from PubChem (CID 10910958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).