(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one

C11H16O3 — CID 10910455

IUPAC(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C11H16O3/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(7)12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyTYCWWTJEMCJUJR-CIUDSAMLSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds

About (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one

(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (PubChem CID 10910455) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
PubChem CID10910455
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C11H16O3/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(7)12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyTYCWWTJEMCJUJR-CIUDSAMLSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-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 (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (CID 10910455) is (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is C[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3.
What is the InChIKey of (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The InChIKey is TYCWWTJEMCJUJR-CIUDSAMLSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-9-6-11(13-2-3-14-11)5-8(9)4-10(7)12/h7-9H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
(1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-methylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 10910455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).