(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

C21H28O4 — CID 143111724

IUPAC(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
SMILESC[C@@H]1C[C@H](C)C(=O)C2[C@@]3(C)CC(c4ccoc4)OC(=O)C3CC[C@]21C
InChIInChI=1S/C21H28O4/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/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3/t12-,13+,15?,16?,18?,20-,21-/m0/s1
InChIKeyTVAAHBYPYBRBMC-ICTHYAOXSA-N
MW344.45 g/mol
LogP4.55
Rot. Bonds1

About (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

(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 (PubChem CID 143111724) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143111724
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(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
SMILESC[C@@H]1C[C@H](C)C(=O)C2[C@@]3(C)CC(c4ccoc4)OC(=O)C3CC[C@]21C
InChIInChI=1S/C21H28O4/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/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3/t12-,13+,15?,16?,18?,20-,21-/m0/s1
InChIKeyTVAAHBYPYBRBMC-ICTHYAOXSA-N
XLogP4.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C[C@H](C)C(=O)C2[C@@]3(C)CC(c4ccoc4)OC(=O)C3CC[C@]21C.
What is the InChIKey of (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?
The InChIKey is TVAAHBYPYBRBMC-ICTHYAOXSA-N. The full InChI is InChI=1S/C21H28O4/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/h6,8,11-13,15-16,18H,5,7,9-10H2,1-4H3/t12-,13+,15?,16?,18?,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.45 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143111724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).