(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one

C17H20O2 — CID 56930375

IUPAC(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one
SMILESC=C1COC(=O)[C@@]12CCC[C@H](c1ccccc1)CC2
InChIInChI=1S/C17H20O2/c1-13-12-19-16(18)17(13)10-5-8-15(9-11-17)14-6-3-2-4-7-14/h2-4,6-7,15H,1,5,8-12H2/t15-,17+/m0/s1
InChIKeyRDRUUWBLODQLMR-DOTOQJQBSA-N
MW256.34 g/mol
LogP3.83
Rot. Bonds1

About (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one

(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one (PubChem CID 56930375) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one
PubChem CID56930375
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one
SMILESC=C1COC(=O)[C@@]12CCC[C@H](c1ccccc1)CC2
InChIInChI=1S/C17H20O2/c1-13-12-19-16(18)17(13)10-5-8-15(9-11-17)14-6-3-2-4-7-14/h2-4,6-7,15H,1,5,8-12H2/t15-,17+/m0/s1
InChIKeyRDRUUWBLODQLMR-DOTOQJQBSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methylidene-2-phenyl-6-oxaspiro[3.4]octan-5-one
CID 56930378
4-methylidene-8-(3-methylphenyl)-2-oxaspiro[4.5]decan-1-one
CID 56930229
8-methyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
CID 102244727
cyclopentylbenzene;iron
CID 158512704
6-phenylspiro[2.5]octane
CID 123640963
CID 159076923
CID 159076923
benzene;cyclopropylbenzene
CID 144638417
8-phenyl-2-azaspiro[4.5]decan-3-one
CID 10489597
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
1,1'-biphenyl;cyclohexylbenzene
CID 141106050
5-phenyloxocane-2,8-dione
CID 83888033
(6R,7S)-6,7-diphenyl-5,8-dioxaspiro[2.6]nonane-4,9-dione
CID 139042269

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one?
The IUPAC name of (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one (CID 56930375) is (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one.
What is the SMILES notation for (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one?
The canonical SMILES for (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one is C=C1COC(=O)[C@@]12CCC[C@H](c1ccccc1)CC2.
What is the InChIKey of (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one?
The InChIKey is RDRUUWBLODQLMR-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H20O2/c1-13-12-19-16(18)17(13)10-5-8-15(9-11-17)14-6-3-2-4-7-14/h2-4,6-7,15H,1,5,8-12H2/t15-,17+/m0/s1.
What are the key properties of (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one?
(5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one has a molecular weight of 256.34 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-methylidene-8-phenyl-2-oxaspiro[4.6]undecan-1-one is sourced from PubChem (CID 56930375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).