(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione

C20H24O4 — CID 143379905

IUPAC(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
SMILESC=C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)CCCC(=O)[C@@H]12
InChIInChI=1S/C20H24O4/c1-3-20-11-16(13-7-10-23-12-13)24-18(22)14(20)6-9-19(2)8-4-5-15(21)17(19)20/h3,7,10,12,14,16-17H,1,4-6,8-9,11H2,2H3/t14-,16-,17-,19+,20-/m0/s1
InChIKeyKHVQGAOUCTVPRF-LPXKSRHMSA-N
MW328.41 g/mol
LogP4.23
Rot. Bonds2

About (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione

(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione (PubChem CID 143379905) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione.

Molecular Properties

Compound Name(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
PubChem CID143379905
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
SMILESC=C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)CCCC(=O)[C@@H]12
InChIInChI=1S/C20H24O4/c1-3-20-11-16(13-7-10-23-12-13)24-18(22)14(20)6-9-19(2)8-4-5-15(21)17(19)20/h3,7,10,12,14,16-17H,1,4-6,8-9,11H2,2H3/t14-,16-,17-,19+,20-/m0/s1
InChIKeyKHVQGAOUCTVPRF-LPXKSRHMSA-N
XLogP4.23
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4aR,6aS,7R,10bR)-6a-ethenyl-2-(furan-3-yl)-10b-methyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143379914
[(2S,6aS,9S,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 143111691
methyl (2S,4aS,6aR,7R,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 143111706
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(3S,4aS,8aS)-3-(furan-3-yl)-5,5-dimethyl-4,4a,6,7,8,8a-hexahydro-3H-isochromen-1-one
CID 14705522
(2R,4aR,6aR,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylic acid
CID 14635578
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445
(3R,5R,8S,11S,12S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
CID 10406089

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione?
The IUPAC name of (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione (CID 143379905) is (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione.
What is the SMILES notation for (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione?
The canonical SMILES for (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione is C=C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)CCCC(=O)[C@@H]12.
What is the InChIKey of (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione?
The InChIKey is KHVQGAOUCTVPRF-LPXKSRHMSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-20-11-16(13-7-10-23-12-13)24-18(22)14(20)6-9-19(2)8-4-5-15(21)17(19)20/h3,7,10,12,14,16-17H,1,4-6,8-9,11H2,2H3/t14-,16-,17-,19+,20-/m0/s1.
What are the key properties of (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione?
(2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione has a molecular weight of 328.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,6aR,10aS,10bS)-10b-ethenyl-2-(furan-3-yl)-6a-methyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione is sourced from PubChem (CID 143379905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).