(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]

C20H24O2 — CID 134953143

IUPAC(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
SMILESC=C1[C@@H]2[C@@H](c3ccc(C)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C20H24O2/c1-12-3-5-14(6-4-12)18-17-13(2)15-7-8-20(21-9-10-22-20)11-16(15)19(17)18/h3-6,15-19H,2,7-11H2,1H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyBCXJBTIJIVSDMR-RHQZKXFESA-N
MW296.41 g/mol
LogP4.05
Rot. Bonds1

About (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]

(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] (PubChem CID 134953143) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane].

Molecular Properties

Compound Name(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
PubChem CID134953143
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
SMILESC=C1[C@@H]2[C@@H](c3ccc(C)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C20H24O2/c1-12-3-5-14(6-4-12)18-17-13(2)15-7-8-20(21-9-10-22-20)11-16(15)19(17)18/h3-6,15-19H,2,7-11H2,1H3/t15-,16+,17-,18-,19-/m1/s1
InChIKeyBCXJBTIJIVSDMR-RHQZKXFESA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
The IUPAC name of (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] (CID 134953143) is (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane].
What is the SMILES notation for (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
The canonical SMILES for (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] is C=C1[C@@H]2[C@@H](c3ccc(C)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3.
What is the InChIKey of (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
The InChIKey is BCXJBTIJIVSDMR-RHQZKXFESA-N. The full InChI is InChI=1S/C20H24O2/c1-12-3-5-14(6-4-12)18-17-13(2)15-7-8-20(21-9-10-22-20)11-16(15)19(17)18/h3-6,15-19H,2,7-11H2,1H3/t15-,16+,17-,18-,19-/m1/s1.
What are the key properties of (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
(1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] has a molecular weight of 296.41 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,1bR,5aS,6aS)-6-methylidene-1-(4-methylphenyl)spiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 134953143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).