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

C10H14O3 — CID 58047995

IUPAC(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C10H14O3/c1-6-4-7(11)9-8(5-6)12-10(2,3)13-9/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyQOXNCIPSRWQHHQ-BDAKNGLRSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds

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

(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 58047995) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID58047995
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C10H14O3/c1-6-4-7(11)9-8(5-6)12-10(2,3)13-9/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1
InChIKeyQOXNCIPSRWQHHQ-BDAKNGLRSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 58047995) is (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1=CC(=O)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is QOXNCIPSRWQHHQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-7(11)9-8(5-6)12-10(2,3)13-9/h4,8-9H,5H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 58047995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).