(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one

C15H20O2 — CID 15884891

IUPAC(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
SMILESCC1=C[C@@H]2C[C@]3(C=COC3=O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-,15+/m1/s1
InChIKeyHWHSQYHUXOMAFF-JMSVASOKSA-N
MW232.32 g/mol
LogP3.45
Rot. Bonds

About (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one

(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one (PubChem CID 15884891) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one.

Molecular Properties

Compound Name(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
PubChem CID15884891
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
SMILESCC1=C[C@@H]2C[C@]3(C=COC3=O)C(C)(C)[C@@H]2CC1
InChIInChI=1S/C15H20O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-,15+/m1/s1
InChIKeyHWHSQYHUXOMAFF-JMSVASOKSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one?
The IUPAC name of (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one (CID 15884891) is (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one.
What is the SMILES notation for (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one?
The canonical SMILES for (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one is CC1=C[C@@H]2C[C@]3(C=COC3=O)C(C)(C)[C@@H]2CC1.
What is the InChIKey of (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one?
The InChIKey is HWHSQYHUXOMAFF-JMSVASOKSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h6-8,11-12H,4-5,9H2,1-3H3/t11-,12-,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one?
(2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one has a molecular weight of 232.32 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one is sourced from PubChem (CID 15884891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).