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

C10H14O3 — CID 11030443

IUPAC(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C10H14O3/c11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-8H,1-6H2/t7-,8+
InChIKeyWWAYLSXXLXIQNN-OCAPTIKFSA-N
MW182.22 g/mol
LogP1.12
Rot. Bonds

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

(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (PubChem CID 11030443) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
PubChem CID11030443
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C10H14O3/c11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-8H,1-6H2/t7-,8+
InChIKeyWWAYLSXXLXIQNN-OCAPTIKFSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (CID 11030443) is (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is O=C1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.
What is the InChIKey of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The InChIKey is WWAYLSXXLXIQNN-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H14O3/c11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10/h7-8H,1-6H2/t7-,8+.
What are the key properties of (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
(3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 11030443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).