4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one

C20H26N2O2 — CID 59741083

IUPAC4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@](C)(CCC3=NN=C[C@]32C)C1CCC1=CCOC1=O
InChIInChI=1S/C20H26N2O2/c1-13-4-7-16-19(2,10-8-17-20(16,3)12-21-22-17)15(13)6-5-14-9-11-24-18(14)23/h9,12,15-16H,1,4-8,10-11H2,2-3H3/t15?,16?,19-,20-/m0/s1
InChIKeySSHRTXRHEVCIEJ-PNGKTBNWSA-N
MW326.44 g/mol
LogP4.08
Rot. Bonds3

About 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one

4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one (PubChem CID 59741083) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
PubChem CID59741083
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
SMILESC=C1CCC2[C@@](C)(CCC3=NN=C[C@]32C)C1CCC1=CCOC1=O
InChIInChI=1S/C20H26N2O2/c1-13-4-7-16-19(2,10-8-17-20(16,3)12-21-22-17)15(13)6-5-14-9-11-24-18(14)23/h9,12,15-16H,1,4-8,10-11H2,2-3H3/t15?,16?,19-,20-/m0/s1
InChIKeySSHRTXRHEVCIEJ-PNGKTBNWSA-N
XLogP4.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one (CID 59741083) is 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one is C=C1CCC2[C@@](C)(CCC3=NN=C[C@]32C)C1CCC1=CCOC1=O.
What is the InChIKey of 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one?
The InChIKey is SSHRTXRHEVCIEJ-PNGKTBNWSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-13-4-7-16-19(2,10-8-17-20(16,3)12-21-22-17)15(13)6-5-14-9-11-24-18(14)23/h9,12,15-16H,1,4-8,10-11H2,2-3H3/t15?,16?,19-,20-/m0/s1.
What are the key properties of 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one?
4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one has a molecular weight of 326.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 59741083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).