(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane

C19H36O2 — CID 172994194

IUPAC(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCOCC(COC)(CC(C)C)CC1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H36O2/c1-14(2)10-19(12-20-5,13-21-6)11-15-7-8-16-9-17(15)18(16,3)4/h14-17H,7-13H2,1-6H3/t15?,16-,17-/m0/s1
InChIKeyZCRSQLUXOKZEBI-BSOSBYQFSA-N
MW296.50 g/mol
LogP4.77
Rot. Bonds8

About (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane

(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane (PubChem CID 172994194) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane
PubChem CID172994194
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane
SMILESCOCC(COC)(CC(C)C)CC1CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H36O2/c1-14(2)10-19(12-20-5,13-21-6)11-15-7-8-16-9-17(15)18(16,3)4/h14-17H,7-13H2,1-6H3/t15?,16-,17-/m0/s1
InChIKeyZCRSQLUXOKZEBI-BSOSBYQFSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane 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 (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The IUPAC name of (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane (CID 172994194) is (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane.
What is the SMILES notation for (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The canonical SMILES for (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane is COCC(COC)(CC(C)C)CC1CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane?
The InChIKey is ZCRSQLUXOKZEBI-BSOSBYQFSA-N. The full InChI is InChI=1S/C19H36O2/c1-14(2)10-19(12-20-5,13-21-6)11-15-7-8-16-9-17(15)18(16,3)4/h14-17H,7-13H2,1-6H3/t15?,16-,17-/m0/s1.
What are the key properties of (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane?
(1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane has a molecular weight of 296.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-2-[2,2-bis(methoxymethyl)-4-methylpentyl]-6,6-dimethylbicyclo[3.1.1]heptane is sourced from PubChem (CID 172994194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).