(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one

C15H22O3 — CID 62706298

IUPAC(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C15H22O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h11-12H,1,4-9H2,2-3H3/t11-,12+,14-/m0/s1
InChIKeyIYMUQQZYOITXJO-SCRDCRAPSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds1

About (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one

(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (PubChem CID 62706298) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.

Molecular Properties

Compound Name(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
PubChem CID62706298
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C15H22O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h11-12H,1,4-9H2,2-3H3/t11-,12+,14-/m0/s1
InChIKeyIYMUQQZYOITXJO-SCRDCRAPSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The IUPAC name of (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (CID 62706298) is (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.
What is the SMILES notation for (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The canonical SMILES for (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3.
What is the InChIKey of (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The InChIKey is IYMUQQZYOITXJO-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h11-12H,1,4-9H2,2-3H3/t11-,12+,14-/m0/s1.
What are the key properties of (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
(3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one has a molecular weight of 250.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aR,7'aS)-7'a-methyl-3'-prop-1-en-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is sourced from PubChem (CID 62706298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).