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

C19H21ClO2 — CID 134967139

IUPAC(1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
SMILESC=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C19H21ClO2/c1-11-14-6-7-19(21-8-9-22-19)10-15(14)18-16(11)17(18)12-2-4-13(20)5-3-12/h2-5,14-18H,1,6-10H2/t14-,15+,16-,17-,18-/m1/s1
InChIKeySXKSTWXKPRPFED-CWQOZTLDSA-N
MW316.83 g/mol
LogP4.40
Rot. Bonds1

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

(1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] (PubChem CID 134967139) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[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)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
PubChem CID134967139
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name(1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]
SMILESC=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3
InChIInChI=1S/C19H21ClO2/c1-11-14-6-7-19(21-8-9-22-19)10-15(14)18-16(11)17(18)12-2-4-13(20)5-3-12/h2-5,14-18H,1,6-10H2/t14-,15+,16-,17-,18-/m1/s1
InChIKeySXKSTWXKPRPFED-CWQOZTLDSA-N
XLogP4.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.40
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)-1-(4-chlorophenyl)-6-methylidenespiro[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)-1-(4-chlorophenyl)-6-methylidenespiro[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)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] (CID 134967139) is (1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[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)-1-(4-chlorophenyl)-6-methylidenespiro[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)-1-(4-chlorophenyl)-6-methylidenespiro[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(Cl)cc3)[C@@H]2[C@H]2CC3(CC[C@H]12)OCCO3.
What is the InChIKey of (1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
The InChIKey is SXKSTWXKPRPFED-CWQOZTLDSA-N. The full InChI is InChI=1S/C19H21ClO2/c1-11-14-6-7-19(21-8-9-22-19)10-15(14)18-16(11)17(18)12-2-4-13(20)5-3-12/h2-5,14-18H,1,6-10H2/t14-,15+,16-,17-,18-/m1/s1.
What are the key properties of (1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane]?
(1S,1aR,1bR,5aS,6aS)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] has a molecular weight of 316.83 g/mol, XLogP of 4.40, 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)-1-(4-chlorophenyl)-6-methylidenespiro[1,1a,1b,2,4,5,5a,6a-octahydrocyclopropa[a]indene-3,2'-1,3-dioxolane] is sourced from PubChem (CID 134967139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).