(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one

C11H16O3 — CID 102246365

IUPAC(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one
SMILESCC1(C)[C@H]2CC(=O)[C@@]3(CCOO3)[C@@H]1C2
InChIInChI=1S/C11H16O3/c1-10(2)7-5-8(10)11(9(12)6-7)3-4-13-14-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1
InChIKeyJMLBVGGIRWHPMF-SOCHQFKDSA-N
MW196.25 g/mol
LogP1.71
Rot. Bonds

About (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one

(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one (PubChem CID 102246365) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one.

Molecular Properties

Compound Name(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one
PubChem CID102246365
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one
SMILESCC1(C)[C@H]2CC(=O)[C@@]3(CCOO3)[C@@H]1C2
InChIInChI=1S/C11H16O3/c1-10(2)7-5-8(10)11(9(12)6-7)3-4-13-14-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1
InChIKeyJMLBVGGIRWHPMF-SOCHQFKDSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one?
The IUPAC name of (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one (CID 102246365) is (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one.
What is the SMILES notation for (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one?
The canonical SMILES for (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one is CC1(C)[C@H]2CC(=O)[C@@]3(CCOO3)[C@@H]1C2.
What is the InChIKey of (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one?
The InChIKey is JMLBVGGIRWHPMF-SOCHQFKDSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)7-5-8(10)11(9(12)6-7)3-4-13-14-11/h7-8H,3-6H2,1-2H3/t7-,8-,11-/m1/s1.
What are the key properties of (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one?
(1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxolane]-3-one is sourced from PubChem (CID 102246365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).