(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one

C36H44O4 — CID 139125497

IUPAC(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
SMILESC=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2
InChIInChI=1S/2C18H22O2/c2*1-3-10-17(15-8-5-4-6-9-15)13-14(2)16(19)18(17)11-7-12-20-18/h2*3-6,8-9,14H,1,7,10-13H2,2H3/t2*14-,17-,18+/m11/s1
InChIKeyIIXAJHBXORPUQI-AQQHVGIFSA-N
MW540.74 g/mol
LogP7.32
Rot. Bonds6

About (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one

(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one (PubChem CID 139125497) has the molecular formula C36H44O4 and a molecular weight of 540.74 g/mol. Its IUPAC name is (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
PubChem CID139125497
Molecular FormulaC36H44O4
Molecular Weight540.74 g/mol
Exact Mass540.32
IUPAC Name(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
SMILESC=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2
InChIInChI=1S/2C18H22O2/c2*1-3-10-17(15-8-5-4-6-9-15)13-14(2)16(19)18(17)11-7-12-20-18/h2*3-6,8-9,14H,1,7,10-13H2,2H3/t2*14-,17-,18+/m11/s1
InChIKeyIIXAJHBXORPUQI-AQQHVGIFSA-N
XLogP7.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,3aS,6aR)-1,5,5-trimethyl-3-[(1R,2S)-2-phenylcyclohexyl]oxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 14780073
6-hydroxy-6,7a-dimethyl-5-phenylhexahydrocyclopenta[b]pyran-7(2H)-one
CID 139184794
(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-(2-phenylcyclohexyl)oxycyclopentan-1-one
CID 71189268
cis-(2R,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-(2-phenylcyclohexyl)oxycyclopentan-1-one
CID 71194907
(2R,3S,4R)-3,4-dimethyl-4-(4-methylphenyl)-2-[(1R,2S)-2-phenylcyclohexyl]oxycyclopentan-1-one
CID 10690955
(1R,2R,4S,5R,6R,7S)-5-heptyl-4-[(1R,2S)-2-phenylcyclohexyl]oxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10982700
2-Methoxy-5-(2-oxopropyl)-3,4-diphenylcyclopentan-1-one
CID 14141966
2-Ethoxy-2,5-dimethyl-3-(2-phenylethyl)cyclopentan-1-one
CID 71416088
(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one
CID 139125498

Frequently Asked Questions

What is the IUPAC name of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?
The IUPAC name of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one (CID 139125497) is (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?
The canonical SMILES for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one is C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.C=CC[C@]1(c2ccccc2)C[C@@H](C)C(=O)[C@@]12CCCO2.
What is the InChIKey of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?
The InChIKey is IIXAJHBXORPUQI-AQQHVGIFSA-N. The full InChI is InChI=1S/2C18H22O2/c2*1-3-10-17(15-8-5-4-6-9-15)13-14(2)16(19)18(17)11-7-12-20-18/h2*3-6,8-9,14H,1,7,10-13H2,2H3/t2*14-,17-,18+/m11/s1.
What are the key properties of (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one?
(5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one has a molecular weight of 540.74 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R,9R)-7-methyl-9-phenyl-9-prop-2-enyl-1-oxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 139125497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).