(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one

C12H18O3 — CID 71681758

IUPAC(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@H]2CCC3(CC[C@H]2C1)OCCO3
InChIInChI=1S/C12H18O3/c13-11-7-9-1-3-12(14-5-6-15-12)4-2-10(9)8-11/h9-10H,1-8H2/t9-,10+
InChIKeyDFYAVUGFCSPBMR-AOOOYVTPSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds

About (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one

(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one (PubChem CID 71681758) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one
PubChem CID71681758
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@H]2CCC3(CC[C@H]2C1)OCCO3
InChIInChI=1S/C12H18O3/c13-11-7-9-1-3-12(14-5-6-15-12)4-2-10(9)8-11/h9-10H,1-8H2/t9-,10+
InChIKeyDFYAVUGFCSPBMR-AOOOYVTPSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(1,3-Dioxolan-2-yl)propyl]cycloheptan-1-one
CID 13029105
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
(3R)-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2-pentylcyclopentan-1-one
CID 135039758
Spiro[azulene-1(4H),2'-[1,3]dioxolan]-4-one, octahydro-7-methyl-, (3aalpha,7beta,8aalpha)-
CID 559651
Decahydroazulen-4-one, 1,1-ethylenedioxy-
CID 559652
5-(1,4-Dioxaspiro[4.4]nonan-9-yl)pentan-2-one
CID 11085113
1-(1,4-Dioxaspiro[4.6]undecan-8-yl)propan-2-one
CID 57249929
3-(1,4-Dioxaspiro[4.5]decan-8-yl)cyclopentan-1-one
CID 58562539
4-(1,4-Dioxaspiro[4.6]undecan-8-yl)cyclohexan-1-one
CID 134271034
(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one
CID 10014443
4-[(7S,8R)-7-methyl-1,4-dioxaspiro[4.4]nonan-8-yl]butan-2-one
CID 10560497
(3R)-3-[(2S)-1-[2-(2-methylpropyl)-1,3-dioxolan-2-yl]propan-2-yl]cyclopentan-1-one
CID 10879662

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one (CID 71681758) is (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one is O=C1C[C@H]2CCC3(CC[C@H]2C1)OCCO3.
What is the InChIKey of (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one?
The InChIKey is DFYAVUGFCSPBMR-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-7-9-1-3-12(14-5-6-15-12)4-2-10(9)8-11/h9-10H,1-8H2/t9-,10+.
What are the key properties of (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one?
(3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one has a molecular weight of 210.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-spiro[1,3,3a,4,5,7,8,8a-octahydroazulene-6,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 71681758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).