(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one

C20H26O4 — CID 11078036

IUPAC(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CC(=O)OC4)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-19(2)7-4-8-20(3)14-10-15(12-9-17(21)23-11-12)24-18(22)13(14)5-6-16(19)20/h5,9,14-16H,4,6-8,10-11H2,1-3H3/t14-,15-,16-,20+/m0/s1
InChIKeyGOBSCLZIJMEAOF-ZKNHNOBHSA-N
MW330.42 g/mol
LogP3.56
Rot. Bonds1

About (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one

(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one (PubChem CID 11078036) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one.

Molecular Properties

Compound Name(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
PubChem CID11078036
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CC(=O)OC4)OC(=O)C3=CC[C@@H]12
InChIInChI=1S/C20H26O4/c1-19(2)7-4-8-20(3)14-10-15(12-9-17(21)23-11-12)24-18(22)13(14)5-6-16(19)20/h5,9,14-16H,4,6-8,10-11H2,1-3H3/t14-,15-,16-,20+/m0/s1
InChIKeyGOBSCLZIJMEAOF-ZKNHNOBHSA-N
XLogP3.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?
The IUPAC name of (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one (CID 11078036) is (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one.
What is the SMILES notation for (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?
The canonical SMILES for (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one is CC1(C)CCC[C@]2(C)[C@H]3C[C@@H](C4=CC(=O)OC4)OC(=O)C3=CC[C@@H]12.
What is the InChIKey of (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?
The InChIKey is GOBSCLZIJMEAOF-ZKNHNOBHSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2)7-4-8-20(3)14-10-15(12-9-17(21)23-11-12)24-18(22)13(14)5-6-16(19)20/h5,9,14-16H,4,6-8,10-11H2,1-3H3/t14-,15-,16-,20+/m0/s1.
What are the key properties of (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one?
(2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one has a molecular weight of 330.42 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6aS,10aS,10bR)-7,7,10a-trimethyl-2-(5-oxo-2H-furan-3-yl)-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]isochromen-4-one is sourced from PubChem (CID 11078036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).