(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate

C17H24O4 — CID 14707736

IUPAC(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3COC(=O)C3=CCC2C1(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3
InChIKeySHNYGCOMKCOSMW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.86
Rot. Bonds1

About (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate

(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate (PubChem CID 14707736) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate.

Molecular Properties

Compound Name(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate
PubChem CID14707736
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate
SMILESCC(=O)OC1CCC2(C)C3COC(=O)C3=CCC2C1(C)C
InChIInChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3
InChIKeySHNYGCOMKCOSMW-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate?
The IUPAC name of (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate (CID 14707736) is (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate.
What is the SMILES notation for (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate?
The canonical SMILES for (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate is CC(=O)OC1CCC2(C)C3COC(=O)C3=CCC2C1(C)C.
What is the InChIKey of (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate?
The InChIKey is SHNYGCOMKCOSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-10(18)21-14-7-8-17(4)12-9-20-15(19)11(12)5-6-13(17)16(14,2)3/h5,12-14H,6-9H2,1-4H3.
What are the key properties of (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate?
(6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate has a molecular weight of 292.38 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-7-yl) acetate is sourced from PubChem (CID 14707736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).