(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one

C12H18O3 — CID 11218060

IUPAC(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@]12CC(=O)C[C@]1(C)CC1(C2)OCCO1
InChIInChI=1S/C12H18O3/c1-10-5-9(13)6-11(10,2)8-12(7-10)14-3-4-15-12/h3-8H2,1-2H3/t10-,11+
InChIKeyLYRTWXJAMZJUNK-PHIMTYICSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds

About (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one

(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one (PubChem CID 11218060) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one
PubChem CID11218060
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC[C@@]12CC(=O)C[C@]1(C)CC1(C2)OCCO1
InChIInChI=1S/C12H18O3/c1-10-5-9(13)6-11(10,2)8-12(7-10)14-3-4-15-12/h3-8H2,1-2H3/t10-,11+
InChIKeyLYRTWXJAMZJUNK-PHIMTYICSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one (CID 11218060) is (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one is C[C@@]12CC(=O)C[C@]1(C)CC1(C2)OCCO1.
What is the InChIKey of (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one?
The InChIKey is LYRTWXJAMZJUNK-PHIMTYICSA-N. The full InChI is InChI=1S/C12H18O3/c1-10-5-9(13)6-11(10,2)8-12(7-10)14-3-4-15-12/h3-8H2,1-2H3/t10-,11+.
What are the key properties of (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one?
(3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-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 (3aS,6aR)-3a,6a-dimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 11218060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).