(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole

C16H30O3 — CID 121245624

IUPAC(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
SMILESCCC[C@@H](C)[C@H]1C[C@@H](C)[C@@]2(C)O[C@H](COC)O[C@H]2C1
InChIInChI=1S/C16H30O3/c1-6-7-11(2)13-8-12(3)16(4)14(9-13)18-15(19-16)10-17-5/h11-15H,6-10H2,1-5H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyYEVADHFGJASFMI-OWDFPOFWSA-N
MW270.41 g/mol
LogP3.62
Rot. Bonds5

About (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole

(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole (PubChem CID 121245624) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole.

Molecular Properties

Compound Name(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
PubChem CID121245624
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole
SMILESCCC[C@@H](C)[C@H]1C[C@@H](C)[C@@]2(C)O[C@H](COC)O[C@H]2C1
InChIInChI=1S/C16H30O3/c1-6-7-11(2)13-8-12(3)16(4)14(9-13)18-15(19-16)10-17-5/h11-15H,6-10H2,1-5H3/t11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyYEVADHFGJASFMI-OWDFPOFWSA-N
XLogP3.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole 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 (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole?
The IUPAC name of (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole (CID 121245624) is (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole.
What is the SMILES notation for (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole?
The canonical SMILES for (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole is CCC[C@@H](C)[C@H]1C[C@@H](C)[C@@]2(C)O[C@H](COC)O[C@H]2C1.
What is the InChIKey of (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole?
The InChIKey is YEVADHFGJASFMI-OWDFPOFWSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-7-11(2)13-8-12(3)16(4)14(9-13)18-15(19-16)10-17-5/h11-15H,6-10H2,1-5H3/t11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole?
(2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole has a molecular weight of 270.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5S,7R,7aR)-2-(methoxymethyl)-7,7a-dimethyl-5-[(2R)-pentan-2-yl]-4,5,6,7-tetrahydro-3aH-1,3-benzodioxole is sourced from PubChem (CID 121245624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).