(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one

C16H24O2 — CID 10514719

IUPAC(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@H](CCCC)C(=O)O2
InChIInChI=1S/C16H24O2/c1-4-7-8-12-11-16(18-15(12)17)13(5-2)9-10-14(16)6-3/h5-6,12-14H,2-4,7-11H2,1H3/t12-,13-,14+,16?/m0/s1
InChIKeySRCPLUAFYMTJIR-ZNUWXHPXSA-N
MW248.37 g/mol
LogP3.88
Rot. Bonds5

About (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one

(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 10514719) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
PubChem CID10514719
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
SMILESC=C[C@@H]1CC[C@H](C=C)C12C[C@H](CCCC)C(=O)O2
InChIInChI=1S/C16H24O2/c1-4-7-8-12-11-16(18-15(12)17)13(5-2)9-10-14(16)6-3/h5-6,12-14H,2-4,7-11H2,1H3/t12-,13-,14+,16?/m0/s1
InChIKeySRCPLUAFYMTJIR-ZNUWXHPXSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.88
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

Curcumalactone
CID 15071433
(3S,5S,6S,9S)-6-methyl-3-propan-2-yl-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one
CID 101618788
Citrinovirin
CID 156581283
1-Oxa-3-isopropyl-6-methyl-9-isopropenyl-spiro(4,4)nonan-2-one
CID 578234
(6S,9S)-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 11074246
methyl (6S,9S)-6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 11322659
6,9-Bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one
CID 15111631
(3aS,6aS)-5-ethenyl-6a-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 17757839
(1S,2S,6R,7R)-5,5-bis(prop-2-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 71559511
Methyl 6,9-bis(ethenyl)-2-oxo-1-oxaspiro[4.4]nonane-3-carboxylate
CID 72801077
(1R,2R,3S,6S,8S,9R)-6,8-bis(ethenyl)-2,3-diethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134955376
(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134969412

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one (CID 10514719) is (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one is C=C[C@@H]1CC[C@H](C=C)C12C[C@H](CCCC)C(=O)O2.
What is the InChIKey of (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is SRCPLUAFYMTJIR-ZNUWXHPXSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-7-8-12-11-16(18-15(12)17)13(5-2)9-10-14(16)6-3/h5-6,12-14H,2-4,7-11H2,1H3/t12-,13-,14+,16?/m0/s1.
What are the key properties of (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one?
(3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R)-3-butyl-6,9-bis(ethenyl)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 10514719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).