(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]

C18H30O — CID 100923260

IUPAC(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
SMILESC=CCC[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2
InChIInChI=1S/C18H30O/c1-5-6-8-15-17(4)11-7-10-16(2,3)14(17)9-12-18(15)13-19-18/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18-/m0/s1
InChIKeyCWEPNKIWXDUFCO-MVJTYMMSSA-N
MW262.44 g/mol
LogP4.96
Rot. Bonds3

About (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]

(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] (PubChem CID 100923260) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane].

Molecular Properties

Compound Name(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
PubChem CID100923260
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
SMILESC=CCC[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2
InChIInChI=1S/C18H30O/c1-5-6-8-15-17(4)11-7-10-16(2,3)14(17)9-12-18(15)13-19-18/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18-/m0/s1
InChIKeyCWEPNKIWXDUFCO-MVJTYMMSSA-N
XLogP4.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] with MolForge

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Related Compounds

(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
CID 100923257
methyl 5-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)-2-(cyanomethyl)pent-2-enoate
CID 123845857
4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169
(2E)-2-[2-[(1R,2S,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butanedial
CID 5316650
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
(1R,4aS,8aS)-1-but-3-enyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 10977819
(1R,4S,9S,10R,12R)-5,5,9-trimethyl-12-prop-2-enyl-13-oxatetracyclo[8.4.0.01,12.04,9]tetradecane
CID 11119291
methyl (E)-4-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-2-[(2S)-oxiran-2-yl]but-2-enoate
CID 162926987
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]?
The IUPAC name of (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] (CID 100923260) is (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane].
What is the SMILES notation for (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]?
The canonical SMILES for (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] is C=CCC[C@H]1[C@]2(CC[C@H]3C(C)(C)CCC[C@@]31C)CO2.
What is the InChIKey of (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]?
The InChIKey is CWEPNKIWXDUFCO-MVJTYMMSSA-N. The full InChI is InChI=1S/C18H30O/c1-5-6-8-15-17(4)11-7-10-16(2,3)14(17)9-12-18(15)13-19-18/h5,14-15H,1,6-13H2,2-4H3/t14-,15+,17-,18-/m0/s1.
What are the key properties of (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]?
(4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] has a molecular weight of 262.44 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8R,8aS)-8-but-3-enyl-4,4,8a-trimethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane] is sourced from PubChem (CID 100923260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).