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

C17H24O4 — CID 101006245

IUPAC(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one
SMILESCO[C@H]1O[C@]2(OC)C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC2=C1C
InChIInChI=1S/C17H24O4/c1-10-13-9-16(3)11(2)14(18)7-6-12(16)8-17(13,20-5)21-15(10)19-4/h6-7,11-12,15H,8-9H2,1-5H3/t11-,12-,15-,16+,17+/m0/s1
InChIKeyNLBGXOVRIUSSEP-PASATYPHSA-N
MW292.38 g/mol
LogP2.84
Rot. Bonds2

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

(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one (PubChem CID 101006245) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one.

Molecular Properties

Compound Name(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one
PubChem CID101006245
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one
SMILESCO[C@H]1O[C@]2(OC)C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC2=C1C
InChIInChI=1S/C17H24O4/c1-10-13-9-16(3)11(2)14(18)7-6-12(16)8-17(13,20-5)21-15(10)19-4/h6-7,11-12,15H,8-9H2,1-5H3/t11-,12-,15-,16+,17+/m0/s1
InChIKeyNLBGXOVRIUSSEP-PASATYPHSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,3R,6aS,7R,8R,10aS)-1-acetyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
CID 76314545
(4aR,5R,8aR,9aS)-9a-methoxy-3,5,8a-trimethyl-4,4a,5,9-tetrahydrobenzo[f][1]benzofuran-2,6-dione
CID 145949827
(4aR,5R,8aR,9aR)-9a-methoxy-3,5,8a-trimethyl-4,4a,5,9-tetrahydrobenzo[f][1]benzofuran-2,6-dione
CID 145950936
Eudebeiolide B
CID 145959662
[(1R,5aS,9aS)-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10613596
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
Armatin E
CID 11357545
[(1S,2R,4aS,8aS)-1,4a,5-trimethyl-7-oxo-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,8,8a-tetrahydro-2H-naphthalen-2-yl]methyl acetate
CID 46216680
coronarin G
CID 56951315
Glomeremophilane C
CID 139589802
(4aR,5R,8aR,9aR)-3,5,8a-trimethyl-4a,5,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,6-dione
CID 145951305
4-[2-[(4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-methoxy-2H-furan-5-one
CID 162669083

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one?
The IUPAC name of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one (CID 101006245) is (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one.
What is the SMILES notation for (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one?
The canonical SMILES for (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one is CO[C@H]1O[C@]2(OC)C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC2=C1C.
What is the InChIKey of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one?
The InChIKey is NLBGXOVRIUSSEP-PASATYPHSA-N. The full InChI is InChI=1S/C17H24O4/c1-10-13-9-16(3)11(2)14(18)7-6-12(16)8-17(13,20-5)21-15(10)19-4/h6-7,11-12,15H,8-9H2,1-5H3/t11-,12-,15-,16+,17+/m0/s1.
What are the key properties of (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one?
(2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one has a molecular weight of 292.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,8aR,9aR)-2,9a-dimethoxy-3,4a,5-trimethyl-4,5,8a,9-tetrahydro-2H-benzo[f][1]benzofuran-6-one is sourced from PubChem (CID 101006245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).