(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C10H16O3 — CID 134973012

IUPAC(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1CC(=O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O3/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h6,8-9H,4-5H2,1-3H3/t6?,8-,9+/m1/s1
InChIKeyKDWFULIQCOGPJY-UOWBCLSMSA-N
MW184.23 g/mol
LogP1.51
Rot. Bonds

About (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 134973012) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID134973012
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESCC1CC(=O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H16O3/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h6,8-9H,4-5H2,1-3H3/t6?,8-,9+/m1/s1
InChIKeyKDWFULIQCOGPJY-UOWBCLSMSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 134973012) is (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is CC1CC(=O)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is KDWFULIQCOGPJY-UOWBCLSMSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-4-7(11)5-8-9(6)13-10(2,3)12-8/h6,8-9H,4-5H2,1-3H3/t6?,8-,9+/m1/s1.
What are the key properties of (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
(3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 184.23 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2,7-trimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 134973012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).