(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

C23H34O4 — CID 143111696

IUPAC(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
SMILESCC.C[C@@H]1C[C@@H](C)[C@]2(C)CCC3C(=O)OC(c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C21H28O4.C2H6/c1-12-9-13(2)20(3)7-5-15-19(23)25-16(14-6-8-24-11-14)10-21(15,4)18(20)17(12)22;1-2/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3;1-2H3/t12-,13-,15?,16?,18?,20+,21+;/m1./s1
InChIKeyBWADGPLHGGEUFT-WHGHXQCISA-N
MW374.52 g/mol
LogP5.58
Rot. Bonds1

About (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

(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 (PubChem CID 143111696) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143111696
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name(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
SMILESCC.C[C@@H]1C[C@@H](C)[C@]2(C)CCC3C(=O)OC(c4ccoc4)C[C@]3(C)C2C1=O
InChIInChI=1S/C21H28O4.C2H6/c1-12-9-13(2)20(3)7-5-15-19(23)25-16(14-6-8-24-11-14)10-21(15,4)18(20)17(12)22;1-2/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3;1-2H3/t12-,13-,15?,16?,18?,20+,21+;/m1./s1
InChIKeyBWADGPLHGGEUFT-WHGHXQCISA-N
XLogP5.58
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.C[C@@H]1C[C@@H](C)[C@]2(C)CCC3C(=O)OC(c4ccoc4)C[C@]3(C)C2C1=O.
What is the InChIKey of (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?
The InChIKey is BWADGPLHGGEUFT-WHGHXQCISA-N. The full InChI is InChI=1S/C21H28O4.C2H6/c1-12-9-13(2)20(3)7-5-15-19(23)25-16(14-6-8-24-11-14)10-21(15,4)18(20)17(12)22;1-2/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3;1-2H3/t12-,13-,15?,16?,18?,20+,21+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 374.52 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143111696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).