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

C16H22O3 — CID 11139927

IUPAC(6S,6aS,8R)-8-methyl-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)[C@H](C)C[C@H]21
InChIInChI=1S/C16H22O3/c1-9(2)11-6-16-14(7-18-8-19-16)13-5-15(17)10(3)4-12(11)13/h5,9-12H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyPZPCIBUJGUIRQL-WOPDTQHZSA-N
MW262.35 g/mol
LogP3.07
Rot. Bonds1

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

(6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one (PubChem CID 11139927) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one.

Molecular Properties

Compound Name(6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one
PubChem CID11139927
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(6S,6aS,8R)-8-methyl-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)[C@H](C)C[C@H]21
InChIInChI=1S/C16H22O3/c1-9(2)11-6-16-14(7-18-8-19-16)13-5-15(17)10(3)4-12(11)13/h5,9-12H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyPZPCIBUJGUIRQL-WOPDTQHZSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The IUPAC name of (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one (CID 11139927) is (6S,6aS,8R)-8-methyl-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,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The canonical SMILES for (6S,6aS,8R)-8-methyl-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)[C@H](C)C[C@H]21.
What is the InChIKey of (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
The InChIKey is PZPCIBUJGUIRQL-WOPDTQHZSA-N. The full InChI is InChI=1S/C16H22O3/c1-9(2)11-6-16-14(7-18-8-19-16)13-5-15(17)10(3)4-12(11)13/h5,9-12H,4,6-8H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one?
(6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one has a molecular weight of 262.35 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,8R)-8-methyl-6-propan-2-yl-1,5,6,6a,7,8-hexahydrobenzo[f][1,3]benzodioxin-9-one is sourced from PubChem (CID 11139927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).