4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one

C18H30O2 — CID 6451616

IUPAC4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one
SMILESCC(=O)CCC1C2(CCC3C(C)(C)CCCC31C)CO2
InChIInChI=1S/C18H30O2/c1-13(19)6-7-15-17(4)10-5-9-16(2,3)14(17)8-11-18(15)12-20-18/h14-15H,5-12H2,1-4H3
InChIKeyGXWSUAHVPGIWCI-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.37
Rot. Bonds3

About 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one

4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one (PubChem CID 6451616) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one
PubChem CID6451616
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one
SMILESCC(=O)CCC1C2(CCC3C(C)(C)CCCC31C)CO2
InChIInChI=1S/C18H30O2/c1-13(19)6-7-15-17(4)10-5-9-16(2,3)14(17)8-11-18(15)12-20-18/h14-15H,5-12H2,1-4H3
InChIKeyGXWSUAHVPGIWCI-UHFFFAOYSA-N
XLogP4.37
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 45258436
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CID 12993401
(1aS,4S,4aS,5S,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
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1-Keto-4alpha,15-epoxyeudesm-11-ol
CID 122367716
4-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101600416
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 88991344
(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one
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5-tert-butoxy-4a-methyloctahydro-2(1H)-naphthalenone
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Frequently Asked Questions

What is the IUPAC name of 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one?
The IUPAC name of 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one (CID 6451616) is 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one.
What is the SMILES notation for 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one?
The canonical SMILES for 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one is CC(=O)CCC1C2(CCC3C(C)(C)CCCC31C)CO2.
What is the InChIKey of 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one?
The InChIKey is GXWSUAHVPGIWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-13(19)6-7-15-17(4)10-5-9-16(2,3)14(17)8-11-18(15)12-20-18/h14-15H,5-12H2,1-4H3.
What are the key properties of 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one?
4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one has a molecular weight of 278.44 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)butan-2-one is sourced from PubChem (CID 6451616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).