(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one

C10H14O3 — CID 10749943

IUPAC(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1(C)OC[C@H]2C(=O)C=CC[C@@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyLLQJIIVTUVEDGA-CBAPKCEASA-N
MW182.22 g/mol
LogP1.28
Rot. Bonds

About (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one

(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one (PubChem CID 10749943) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one.

Molecular Properties

Compound Name(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one
PubChem CID10749943
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one
SMILESCC1(C)OC[C@H]2C(=O)C=CC[C@@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1
InChIKeyLLQJIIVTUVEDGA-CBAPKCEASA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one?
The IUPAC name of (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one (CID 10749943) is (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one.
What is the SMILES notation for (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one?
The canonical SMILES for (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one is CC1(C)OC[C@H]2C(=O)C=CC[C@@H]2O1.
What is the InChIKey of (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one?
The InChIKey is LLQJIIVTUVEDGA-CBAPKCEASA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7,9H,5-6H2,1-2H3/t7-,9-/m0/s1.
What are the key properties of (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one?
(4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one has a molecular weight of 182.22 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2,2-dimethyl-4,4a,8,8a-tetrahydro-1,3-benzodioxin-5-one is sourced from PubChem (CID 10749943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).