(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol

C11H16O2 — CID 53474854

IUPAC(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol
SMILESC[C@@]12CC[C@@H](O)C=C1CC[C@]21CO1
InChIInChI=1S/C11H16O2/c1-10-4-3-9(12)6-8(10)2-5-11(10)7-13-11/h6,9,12H,2-5,7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyAGLFQRQCXDANMA-MXWKQRLJSA-N
MW180.25 g/mol
LogP1.64
Rot. Bonds

About (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol

(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol (PubChem CID 53474854) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol.

Molecular Properties

Compound Name(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol
PubChem CID53474854
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol
SMILESC[C@@]12CC[C@@H](O)C=C1CC[C@]21CO1
InChIInChI=1S/C11H16O2/c1-10-4-3-9(12)6-8(10)2-5-11(10)7-13-11/h6,9,12H,2-5,7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyAGLFQRQCXDANMA-MXWKQRLJSA-N
XLogP1.64
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol?
The IUPAC name of (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol (CID 53474854) is (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol.
What is the SMILES notation for (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol?
The canonical SMILES for (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol is C[C@@]12CC[C@@H](O)C=C1CC[C@]21CO1.
What is the InChIKey of (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol?
The InChIKey is AGLFQRQCXDANMA-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H16O2/c1-10-4-3-9(12)6-8(10)2-5-11(10)7-13-11/h6,9,12H,2-5,7H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol?
(1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol has a molecular weight of 180.25 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7aR)-7a-methylspiro[3,5,6,7-tetrahydro-2H-indene-1,2'-oxirane]-5-ol is sourced from PubChem (CID 53474854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).