(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one

C15H20O3 — CID 11010313

IUPAC(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
SMILESCC(C)[C@@H]1CC2=C(COCO2)C2=CC(=O)CC[C@H]21
InChIInChI=1S/C15H20O3/c1-9(2)12-6-15-14(7-17-8-18-15)13-5-10(16)3-4-11(12)13/h5,9,11-12H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyKWALOYCYJCRTCT-RYUDHWBXSA-N
MW248.32 g/mol
LogP2.83
Rot. Bonds1

About (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one

(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one (PubChem CID 11010313) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one.

Molecular Properties

Compound Name(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
PubChem CID11010313
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
SMILESCC(C)[C@@H]1CC2=C(COCO2)C2=CC(=O)CC[C@H]21
InChIInChI=1S/C15H20O3/c1-9(2)12-6-15-14(7-17-8-18-15)13-5-10(16)3-4-11(12)13/h5,9,11-12H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyKWALOYCYJCRTCT-RYUDHWBXSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The IUPAC name of (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one (CID 11010313) is (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one.
What is the SMILES notation for (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The canonical SMILES for (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one is CC(C)[C@@H]1CC2=C(COCO2)C2=CC(=O)CC[C@H]21.
What is the InChIKey of (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The InChIKey is KWALOYCYJCRTCT-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(2)12-6-15-14(7-17-8-18-15)13-5-10(16)3-4-11(12)13/h5,9,11-12H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
(6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one has a molecular weight of 248.32 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS)-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one is sourced from PubChem (CID 11010313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).