(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one

C12H16O3 — CID 134966055

IUPAC(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
SMILESO=C1C=C2CCCC[C@@]23OCCO[C@H]3C1
InChIInChI=1S/C12H16O3/c13-10-7-9-3-1-2-4-12(9)11(8-10)14-5-6-15-12/h7,11H,1-6,8H2/t11-,12+/m0/s1
InChIKeyBFKQLMHQODXJHB-NWDGAFQWSA-N
MW208.26 g/mol
LogP1.61
Rot. Bonds

About (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one

(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one (PubChem CID 134966055) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one.

Molecular Properties

Compound Name(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
PubChem CID134966055
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
SMILESO=C1C=C2CCCC[C@@]23OCCO[C@H]3C1
InChIInChI=1S/C12H16O3/c13-10-7-9-3-1-2-4-12(9)11(8-10)14-5-6-15-12/h7,11H,1-6,8H2/t11-,12+/m0/s1
InChIKeyBFKQLMHQODXJHB-NWDGAFQWSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one with MolForge

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Related Compounds

Octahydronaphthopyranone
CID 129668862
Octahydroxanthone
CID 129781630
(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one
CID 155934442
2-Methyl-2-propan-2-yl-3,7,8,8a-tetrahydrochromene-4,6-dione
CID 91536243
(10aS)-5a-methyl-2,3,4a,5,7,8,9,10a-octahydrobenzo[g][1,4]benzodioxin-6-one
CID 140303185
5,5,7-Trimethyl-2,3,4a,8a-tetrahydro-1,4-benzodioxin-6-one
CID 141103619
3-butyl-4-(3,4-dihydro-2H-pyran-6-yl)-4-methoxycyclopent-2-en-1-one
CID 11357146
(7Z)-7-(cyclohexylmethylidene)-2,3,4,7a-tetrahydrocyclopenta[b]pyran-6-one
CID 101096713
2-(2-Methylprop-1-enyl)-1-oxaspiro[5.5]undecan-4-one
CID 102049276
(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one
CID 102527708

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one?
The IUPAC name of (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one (CID 134966055) is (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one.
What is the SMILES notation for (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one?
The canonical SMILES for (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one is O=C1C=C2CCCC[C@@]23OCCO[C@H]3C1.
What is the InChIKey of (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one?
The InChIKey is BFKQLMHQODXJHB-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-7-9-3-1-2-4-12(9)11(8-10)14-5-6-15-12/h7,11H,1-6,8H2/t11-,12+/m0/s1.
What are the key properties of (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one?
(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one has a molecular weight of 208.26 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one is sourced from PubChem (CID 134966055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).