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

C11H14O3 — CID 155934442

IUPAC(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one
SMILESO=C1C=C2CCC[C@@]23OCCO[C@H]3C1
InChIInChI=1S/C11H14O3/c12-9-6-8-2-1-3-11(8)10(7-9)13-4-5-14-11/h6,10H,1-5,7H2/t10-,11+/m0/s1
InChIKeyDDRYTNMSZMFVRN-WDEREUQCSA-N
MW194.23 g/mol
LogP1.22
Rot. Bonds

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

(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one (PubChem CID 155934442) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one.

Molecular Properties

Compound Name(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one
PubChem CID155934442
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one
SMILESO=C1C=C2CCC[C@@]23OCCO[C@H]3C1
InChIInChI=1S/C11H14O3/c12-9-6-8-2-1-3-11(8)10(7-9)13-4-5-14-11/h6,10H,1-5,7H2/t10-,11+/m0/s1
InChIKeyDDRYTNMSZMFVRN-WDEREUQCSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4aS,11aR)-2,3,4a,5,8,9,10,11-octahydrobenzo[i][1,4]benzodioxin-6-one
CID 134966055
(1R,6S)-2,5-dioxatricyclo[7.4.1.01,6]tetradec-9(14)-en-8-one
CID 102527708
2,3,6,7-tetrahydro-1aH-indeno[1,7a-b]oxiren-5-one
CID 143661885

Frequently Asked Questions

What is the IUPAC name of (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one?
The IUPAC name of (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one (CID 155934442) is (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one.
What is the SMILES notation for (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one?
The canonical SMILES for (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one is O=C1C=C2CCC[C@@]23OCCO[C@H]3C1.
What is the InChIKey of (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one?
The InChIKey is DDRYTNMSZMFVRN-WDEREUQCSA-N. The full InChI is InChI=1S/C11H14O3/c12-9-6-8-2-1-3-11(8)10(7-9)13-4-5-14-11/h6,10H,1-5,7H2/t10-,11+/m0/s1.
What are the key properties of (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one?
(4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one has a molecular weight of 194.23 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aR)-3,4a,5,8,9,10-hexahydro-2H-cyclopenta[i][1,4]benzodioxin-6-one is sourced from PubChem (CID 155934442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).