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

C15H24O3 — CID 62706300

IUPAC(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C15H24O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h10-12H,4-9H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyFKQDXFREOVWJJW-SCRDCRAPSA-N
MW252.35 g/mol
LogP2.78
Rot. Bonds1

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

(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (PubChem CID 62706300) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.

Molecular Properties

Compound Name(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
PubChem CID62706300
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3
InChIInChI=1S/C15H24O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h10-12H,4-9H2,1-3H3/t11-,12+,14-/m0/s1
InChIKeyFKQDXFREOVWJJW-SCRDCRAPSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one with MolForge

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Related Compounds

(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 25023483
(3aR,7aS)-3a-prop-2-ynylspiro[1,3,4,6,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-5-one
CID 359512
(3'aR,7'aS)-4',4',7'a-trimethylspiro[1,3-dioxolane-2,5'-3,3a,6,7-tetrahydro-2H-indene]-1'-one
CID 10922603
1-Spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-ylethanone
CID 14781075
spiro[1,3-dioxolane-2,1'-3,3a,4,6,7,7a-hexahydro-2H-indene]-5'-one
CID 85287811
(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 11123184
(3aS,5aR,8aR,8bR)-3a-methoxy-5a-methyl-1,2,4,5,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-6-one
CID 11436041
(7R,8S)-8-methyl-7-(3-oxopropyl)-1,4-dioxaspiro[4.5]decane-8-carbaldehyde
CID 11770561
(3'aR,7'aS)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149232
(3'aR,7'aR)-3'a-methylspiro[1,3-dioxolane-2,6'-2,3,4,5,7,7a-hexahydroindene]-1'-one
CID 60149854
(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
(3'R,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 62706299

Frequently Asked Questions

What is the IUPAC name of (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The IUPAC name of (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one (CID 62706300) is (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one.
What is the SMILES notation for (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The canonical SMILES for (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is CC(C)[C@@H]1CC(=O)[C@@]2(C)CCC3(C[C@H]12)OCCO3.
What is the InChIKey of (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
The InChIKey is FKQDXFREOVWJJW-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(2)11-8-13(16)14(3)4-5-15(9-12(11)14)17-6-7-18-15/h10-12H,4-9H2,1-3H3/t11-,12+,14-/m0/s1.
What are the key properties of (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one?
(3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one has a molecular weight of 252.35 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,3'aR,7'aS)-7'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one is sourced from PubChem (CID 62706300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).