(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one

C10H14O3 — CID 155934596

IUPAC(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1OCCCO2
InChIInChI=1S/C10H14O3/c1-10-4-3-8(11)7-9(10)12-5-2-6-13-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyYEKJSBIJRWQLBJ-VHSXEESVSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds

About (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one

(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one (PubChem CID 155934596) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one.

Molecular Properties

Compound Name(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
PubChem CID155934596
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one
SMILESC[C@@]12C=CC(=O)C[C@@H]1OCCCO2
InChIInChI=1S/C10H14O3/c1-10-4-3-8(11)7-9(10)12-5-2-6-13-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyYEKJSBIJRWQLBJ-VHSXEESVSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one with MolForge

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Related Compounds

(4aR,8aS)-4a-methyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 44238819
(4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 102527707
(3aS,7aS)-3a-methoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 102527709
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
(2R,4aR,8aS)-2,4a-dimethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 155934441
4-Methoxy-4-(methoxymethyl)cyclohex-2-en-1-one
CID 10678732
(4aR,8aS)-4a-ethyl-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
CID 49764031
(1S,6R)-1-methyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 102260067

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one?
The IUPAC name of (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one (CID 155934596) is (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one.
What is the SMILES notation for (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one?
The canonical SMILES for (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one is C[C@@]12C=CC(=O)C[C@@H]1OCCCO2.
What is the InChIKey of (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one?
The InChIKey is YEKJSBIJRWQLBJ-VHSXEESVSA-N. The full InChI is InChI=1S/C10H14O3/c1-10-4-3-8(11)7-9(10)12-5-2-6-13-10/h3-4,9H,2,5-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one?
(5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one has a molecular weight of 182.22 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-5a-methyl-3,4,9,9a-tetrahydro-2H-1,5-benzodioxepin-8-one is sourced from PubChem (CID 155934596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).