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

C13H18O3 — CID 146277017

IUPAC(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C13H18O3/c1-2-3-10-11-8-13(15-4-5-16-13)7-9(11)6-12(10)14/h2,9-11H,1,3-8H2/t9-,10-,11+/m0/s1
InChIKeyLYGFSSMTKYLPEC-GARJFASQSA-N
MW222.28 g/mol
LogP1.92
Rot. Bonds2

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

(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (PubChem CID 146277017) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
PubChem CID146277017
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one
SMILESC=CC[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3
InChIInChI=1S/C13H18O3/c1-2-3-10-11-8-13(15-4-5-16-13)7-9(11)6-12(10)14/h2,9-11H,1,3-8H2/t9-,10-,11+/m0/s1
InChIKeyLYGFSSMTKYLPEC-GARJFASQSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one (CID 146277017) is (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is C=CC[C@@H]1C(=O)C[C@H]2CC3(C[C@H]21)OCCO3.
What is the InChIKey of (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
The InChIKey is LYGFSSMTKYLPEC-GARJFASQSA-N. The full InChI is InChI=1S/C13H18O3/c1-2-3-10-11-8-13(15-4-5-16-13)7-9(11)6-12(10)14/h2,9-11H,1,3-8H2/t9-,10-,11+/m0/s1.
What are the key properties of (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one?
(1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-prop-2-enylspiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 146277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).