(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one

C16H24O3 — CID 11032749

IUPAC(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
SMILESCC(C)[C@H]1CC(=O)C2=CC3(CCC[C@@]21C)OCCO3
InChIInChI=1S/C16H24O3/c1-11(2)12-9-14(17)13-10-16(18-7-8-19-16)6-4-5-15(12,13)3/h10-12H,4-9H2,1-3H3/t12-,15-/m1/s1
InChIKeyRLSIZBKGXBLZHF-IUODEOHRSA-N
MW264.36 g/mol
LogP3.09
Rot. Bonds1

About (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one

(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one (PubChem CID 11032749) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one.

Molecular Properties

Compound Name(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
PubChem CID11032749
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one
SMILESCC(C)[C@H]1CC(=O)C2=CC3(CCC[C@@]21C)OCCO3
InChIInChI=1S/C16H24O3/c1-11(2)12-9-14(17)13-10-16(18-7-8-19-16)6-4-5-15(12,13)3/h10-12H,4-9H2,1-3H3/t12-,15-/m1/s1
InChIKeyRLSIZBKGXBLZHF-IUODEOHRSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one with MolForge

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Related Compounds

2-[(1S,3R)-2,2-dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
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CID 11208205
2-[2,2-Dimethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]cyclopropyl]cyclopent-2-en-1-one
CID 15414495
(3'R,3'aR,5'aS,10'aS)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7,8,10a-octahydrobenzo[f]azulene]-10'-one
CID 53348457
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
2'-[(2R)-2-formyl-2-methyl-3-oxocyclopentyl]spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 58952636
ethyl 7-[(1R,2S)-2-[2-(5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-5-oxocyclopentyl]hept-2-enoate
CID 70592332
2'-(2-formyl-2-methyl-3-oxocyclopentyl)spiro[1,3-dioxolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbaldehyde
CID 72473289
(4R)-4-[(2R)-4-[(8R,9S)-8,9-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl]butan-2-yl]-4-methyl-3-propylcyclohex-2-en-1-one
CID 121360146
(1'R,3'aS,10'aR,10'bS)-3'a-methyl-1'-propan-2-ylspiro[1,3-dioxolane-2,6'-2,3,7,8,10a,10b-hexahydro-1H-cyclohepta[e]indene]-4'-one
CID 10358408
(1'S,7'aR)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,6,7-tetrahydro-1H-indene]-1'-carbaldehyde
CID 10680548
(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one
CID 10933485

Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one?
The IUPAC name of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one (CID 11032749) is (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one.
What is the SMILES notation for (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one?
The canonical SMILES for (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one is CC(C)[C@H]1CC(=O)C2=CC3(CCC[C@@]21C)OCCO3.
What is the InChIKey of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one?
The InChIKey is RLSIZBKGXBLZHF-IUODEOHRSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(2)12-9-14(17)13-10-16(18-7-8-19-16)6-4-5-15(12,13)3/h10-12H,4-9H2,1-3H3/t12-,15-/m1/s1.
What are the key properties of (3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one?
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one has a molecular weight of 264.36 g/mol, XLogP of 3.09, 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)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,7'-3,4,5,6-tetrahydro-2H-azulene]-1'-one is sourced from PubChem (CID 11032749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).