(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol

C14H22O2 — CID 10609079

IUPAC(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol
SMILESC=C[C@@H]1C2=CC(C)(C)C[C@]2(O)[C@H](O)C[C@H]1C
InChIInChI=1S/C14H22O2/c1-5-10-9(2)6-12(15)14(16)8-13(3,4)7-11(10)14/h5,7,9-10,12,15-16H,1,6,8H2,2-4H3/t9-,10+,12-,14-/m1/s1
InChIKeyQVQICBXBXFRZSG-IQOUGMIPSA-N
MW222.33 g/mol
LogP2.28
Rot. Bonds1

About (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol

(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol (PubChem CID 10609079) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol.

Molecular Properties

Compound Name(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol
PubChem CID10609079
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol
SMILESC=C[C@@H]1C2=CC(C)(C)C[C@]2(O)[C@H](O)C[C@H]1C
InChIInChI=1S/C14H22O2/c1-5-10-9(2)6-12(15)14(16)8-13(3,4)7-11(10)14/h5,7,9-10,12,15-16H,1,6,8H2,2-4H3/t9-,10+,12-,14-/m1/s1
InChIKeyQVQICBXBXFRZSG-IQOUGMIPSA-N
XLogP2.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol 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 (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol?
The IUPAC name of (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol (CID 10609079) is (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol.
What is the SMILES notation for (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol?
The canonical SMILES for (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol is C=C[C@@H]1C2=CC(C)(C)C[C@]2(O)[C@H](O)C[C@H]1C.
What is the InChIKey of (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol?
The InChIKey is QVQICBXBXFRZSG-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H22O2/c1-5-10-9(2)6-12(15)14(16)8-13(3,4)7-11(10)14/h5,7,9-10,12,15-16H,1,6,8H2,2-4H3/t9-,10+,12-,14-/m1/s1.
What are the key properties of (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol?
(3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol has a molecular weight of 222.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7S)-7-ethenyl-2,2,6-trimethyl-4,5,6,7-tetrahydro-3H-indene-3a,4-diol is sourced from PubChem (CID 10609079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).