(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one

C16H24O3 — CID 53248001

IUPAC(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
SMILESCO[C@]12CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]1[C@H](C)CO2
InChIInChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-,15-,16+/m1/s1
InChIKeyHKQNDBGWZCGOEP-MOEWQIFZSA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds1

About (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one

(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one (PubChem CID 53248001) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one.

Molecular Properties

Compound Name(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
PubChem CID53248001
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
SMILESCO[C@]12CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]1[C@H](C)CO2
InChIInChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-,15-,16+/m1/s1
InChIKeyHKQNDBGWZCGOEP-MOEWQIFZSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one with MolForge

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Related Compounds

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CID 145971665
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbutanoate
CID 145974452
Armatin E
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(3S)-3-acetoxyeremophil-7(11),9(10)-dien-8-one
CID 102400871
(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one
CID 101789793
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] propanoate
CID 101849879
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] 2-methylpropanoate
CID 101928823
[(1R,2R,7R,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 2-methylpropanoate
CID 101928824
4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
(1S,2S,3aR,9S,9aS,9bR)-2-hydroxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
CID 16723446
(1S,2S,3aS,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-7-one
CID 53248114

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one?
The IUPAC name of (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one (CID 53248001) is (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one.
What is the SMILES notation for (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one?
The canonical SMILES for (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one is CO[C@]12CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]1[C@H](C)CO2.
What is the InChIKey of (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one?
The InChIKey is HKQNDBGWZCGOEP-MOEWQIFZSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-9-19-16(18-4)6-5-12-8-13(17)7-11(2)15(12,3)14(10)16/h8,10-11,14H,5-7,9H2,1-4H3/t10-,11+,14-,15-,16+/m1/s1.
What are the key properties of (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one?
(1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one has a molecular weight of 264.36 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9S,9aS,9bR)-3a-methoxy-1,9,9a-trimethyl-2,4,5,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-7-one is sourced from PubChem (CID 53248001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).