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

C14H22O3 — CID 10014443

IUPAC(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one
SMILESC[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2CC12OCCO2
InChIInChI=1S/C14H22O3/c1-9-4-3-5-12(15)13-10(2)14(8-11(9)13)16-6-7-17-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13+/m0/s1
InChIKeySVOWPHLOZCSJMY-SRRSOLGSSA-N
MW238.33 g/mol
LogP2.39
Rot. Bonds

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

(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one (PubChem CID 10014443) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one.

Molecular Properties

Compound Name(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one
PubChem CID10014443
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one
SMILESC[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2CC12OCCO2
InChIInChI=1S/C14H22O3/c1-9-4-3-5-12(15)13-10(2)14(8-11(9)13)16-6-7-17-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13+/m0/s1
InChIKeySVOWPHLOZCSJMY-SRRSOLGSSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one?
The IUPAC name of (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) is (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one.
What is the SMILES notation for (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one?
The canonical SMILES for (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one is C[C@@H]1[C@H]2C(=O)CCC[C@H](C)[C@@H]2CC12OCCO2.
What is the InChIKey of (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one?
The InChIKey is SVOWPHLOZCSJMY-SRRSOLGSSA-N. The full InChI is InChI=1S/C14H22O3/c1-9-4-3-5-12(15)13-10(2)14(8-11(9)13)16-6-7-17-14/h9-11,13H,3-8H2,1-2H3/t9-,10+,11-,13+/m0/s1.
What are the key properties of (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one?
(3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one has a molecular weight of 238.33 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8S,8aS)-3,8-dimethylspiro[1,3,3a,5,6,7,8,8a-octahydroazulene-2,2'-1,3-dioxolane]-4-one is sourced from PubChem (CID 10014443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).