(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one

C21H26O2 — CID 122205374

IUPAC(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
SMILESCc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12
InChIInChI=1S/C21H26O2/c1-13-8-5-6-9-14(13)18-17-15(19(22)23-18)12-16-20(2,3)10-7-11-21(16,17)4/h5-6,8-9,12,15,17-18H,7,10-11H2,1-4H3/t15-,17+,18-,21+/m1/s1
InChIKeyKJZQERCWNADWFE-HVSHLEFESA-N
MW310.44 g/mol
LogP4.98
Rot. Bonds1

About (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one

(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one (PubChem CID 122205374) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one.

Molecular Properties

Compound Name(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
PubChem CID122205374
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one
SMILESCc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12
InChIInChI=1S/C21H26O2/c1-13-8-5-6-9-14(13)18-17-15(19(22)23-18)12-16-20(2,3)10-7-11-21(16,17)4/h5-6,8-9,12,15,17-18H,7,10-11H2,1-4H3/t15-,17+,18-,21+/m1/s1
InChIKeyKJZQERCWNADWFE-HVSHLEFESA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The IUPAC name of (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one (CID 122205374) is (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one.
What is the SMILES notation for (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The canonical SMILES for (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one is Cc1ccccc1[C@H]1OC(=O)[C@@H]2C=C3C(C)(C)CCC[C@]3(C)[C@H]12.
What is the InChIKey of (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
The InChIKey is KJZQERCWNADWFE-HVSHLEFESA-N. The full InChI is InChI=1S/C21H26O2/c1-13-8-5-6-9-14(13)18-17-15(19(22)23-18)12-16-20(2,3)10-7-11-21(16,17)4/h5-6,8-9,12,15,17-18H,7,10-11H2,1-4H3/t15-,17+,18-,21+/m1/s1.
What are the key properties of (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one?
(1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one has a molecular weight of 310.44 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aR,8bR)-5,5,8a-trimethyl-1-(2-methylphenyl)-1,3a,6,7,8,8b-hexahydroindeno[1,2-c]furan-3-one is sourced from PubChem (CID 122205374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).