(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene

C13H24O2 — CID 11954658

IUPAC(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
SMILESCOC(OC)C1C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C13H24O2/c1-13-7-5-4-6-11(13)8-10(9-13)12(14-2)15-3/h10-12H,4-9H2,1-3H3/t10?,11-,13+/m0/s1
InChIKeyZVNIBMIDTYMJPM-QMDRTORHSA-N
MW212.33 g/mol
LogP3.21
Rot. Bonds3

About (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene

(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 11954658) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

Compound Name(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
PubChem CID11954658
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene
SMILESCOC(OC)C1C[C@@H]2CCCC[C@]2(C)C1
InChIInChI=1S/C13H24O2/c1-13-7-5-4-6-11(13)8-10(9-13)12(14-2)15-3/h10-12H,4-9H2,1-3H3/t10?,11-,13+/m0/s1
InChIKeyZVNIBMIDTYMJPM-QMDRTORHSA-N
XLogP3.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene?
The IUPAC name of (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene (CID 11954658) is (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene.
What is the SMILES notation for (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene?
The canonical SMILES for (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene is COC(OC)C1C[C@@H]2CCCC[C@]2(C)C1.
What is the InChIKey of (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene?
The InChIKey is ZVNIBMIDTYMJPM-QMDRTORHSA-N. The full InChI is InChI=1S/C13H24O2/c1-13-7-5-4-6-11(13)8-10(9-13)12(14-2)15-3/h10-12H,4-9H2,1-3H3/t10?,11-,13+/m0/s1.
What are the key properties of (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene?
(3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 212.33 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(dimethoxymethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 11954658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).