(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one

C14H22O3 — CID 11746687

IUPAC(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C14H22O3/c1-10-11-4-3-6-14(16-8-9-17-14)13(11,2)7-5-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyJKVFNIDCCQSMLO-NTZNESFSSA-N
MW238.33 g/mol
LogP2.53
Rot. Bonds

About (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one

(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one (PubChem CID 11746687) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one.

Molecular Properties

Compound Name(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
PubChem CID11746687
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one
SMILESC[C@H]1C(=O)CC[C@]2(C)[C@H]1CCCC21OCCO1
InChIInChI=1S/C14H22O3/c1-10-11-4-3-6-14(16-8-9-17-14)13(11,2)7-5-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11+,13-/m1/s1
InChIKeyJKVFNIDCCQSMLO-NTZNESFSSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The IUPAC name of (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one (CID 11746687) is (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one.
What is the SMILES notation for (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The canonical SMILES for (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one is C[C@H]1C(=O)CC[C@]2(C)[C@H]1CCCC21OCCO1.
What is the InChIKey of (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
The InChIKey is JKVFNIDCCQSMLO-NTZNESFSSA-N. The full InChI is InChI=1S/C14H22O3/c1-10-11-4-3-6-14(16-8-9-17-14)13(11,2)7-5-12(10)15/h10-11H,3-9H2,1-2H3/t10-,11+,13-/m1/s1.
What are the key properties of (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one?
(1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one has a molecular weight of 238.33 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aR,8'aS)-1',4'a-dimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydro-1H-naphthalene]-2'-one is sourced from PubChem (CID 11746687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).