(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

C16H24O3 — CID 53248114

IUPAC(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
SMILESCO[C@H]1O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3/t9-,10-,13-,14-,15-,16+/m0/s1
InChIKeyZZZNNZMJLVBNDZ-PXCXQZQXSA-N
MW264.36 g/mol
LogP2.95
Rot. Bonds1

About (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

(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 (PubChem CID 53248114) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53248114
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(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
SMILESCO[C@H]1O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3/t9-,10-,13-,14-,15-,16+/m0/s1
InChIKeyZZZNNZMJLVBNDZ-PXCXQZQXSA-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,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 with MolForge

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Related Compounds

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(2R,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one
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(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
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[(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
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(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is ZZZNNZMJLVBNDZ-PXCXQZQXSA-N. The full InChI is InChI=1S/C16H24O3/c1-9-7-12(17)8-11-5-6-13-14(16(9,11)3)10(2)15(18-4)19-13/h8-10,13-15H,5-7H2,1-4H3/t9-,10-,13-,14-,15-,16+/m0/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 53248114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).