(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one

C17H26O3 — CID 95565427

IUPAC(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one
SMILESCOC1=CCC(C)(C)[C@H]2CC(=O)[C@H]3OCCC[C@H]3[C@@]12C
InChIInChI=1S/C17H26O3/c1-16(2)8-7-14(19-4)17(3)11-6-5-9-20-15(11)12(18)10-13(16)17/h7,11,13,15H,5-6,8-10H2,1-4H3/t11-,13-,15+,17-/m1/s1
InChIKeyZVHZIYMLXYKKRY-JSHWQEIDSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds1

About (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one

(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one (PubChem CID 95565427) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one.

Molecular Properties

Compound Name(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one
PubChem CID95565427
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one
SMILESCOC1=CCC(C)(C)[C@H]2CC(=O)[C@H]3OCCC[C@H]3[C@@]12C
InChIInChI=1S/C17H26O3/c1-16(2)8-7-14(19-4)17(3)11-6-5-9-20-15(11)12(18)10-13(16)17/h7,11,13,15H,5-6,8-10H2,1-4H3/t11-,13-,15+,17-/m1/s1
InChIKeyZVHZIYMLXYKKRY-JSHWQEIDSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one with MolForge

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Related Compounds

[(6aS,7R,8R,10aR,10bS)-8-acetyloxy-7,10a-dimethyl-3-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-7-yl]methyl acetate
CID 134844172
(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 135036757
(4aR,5aS,9R,9aR,10aS)-7-methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione
CID 331207
3-(Cyclohexen-1-yl)-2-methoxy-4a,5-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 58587091
(13S)-6,10,10,13-tetramethyl-3-methylidene-2-oxatricyclo[7.3.1.05,13]tridec-5-en-7-one
CID 68243425
7-Methoxy-5a,9-dimethyl-3,4,4a,5,9,9a,10,10a-octahydrobenzo[g]chromene-2,6-dione
CID 4206221
(5aR,6S,7S,9aR)-6-[2-[(8aS)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 45934408
6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 163137396

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one?
The IUPAC name of (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one (CID 95565427) is (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one.
What is the SMILES notation for (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one?
The canonical SMILES for (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one is COC1=CCC(C)(C)[C@H]2CC(=O)[C@H]3OCCC[C@H]3[C@@]12C.
What is the InChIKey of (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one?
The InChIKey is ZVHZIYMLXYKKRY-JSHWQEIDSA-N. The full InChI is InChI=1S/C17H26O3/c1-16(2)8-7-14(19-4)17(3)11-6-5-9-20-15(11)12(18)10-13(16)17/h7,11,13,15H,5-6,8-10H2,1-4H3/t11-,13-,15+,17-/m1/s1.
What are the key properties of (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one?
(4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one has a molecular weight of 278.39 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,10aS,10bS)-10-methoxy-7,7,10a-trimethyl-1,2,3,4a,6,6a,8,10b-octahydrobenzo[f]chromen-5-one is sourced from PubChem (CID 95565427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).