(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene

C26H28 — CID 164665856

IUPAC(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene
SMILESCC1=C2[C@@H](CC1)[C@@H]1CCC(C)=C1[C@@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C26H28/c1-17-13-15-21-22-16-14-18(2)24(22)26(20-11-7-4-8-12-20)25(23(17)21)19-9-5-3-6-10-19/h3-12,21-22,25-26H,13-16H2,1-2H3/t21-,22-,25+,26+/m0/s1
InChIKeyRIQLQLNZCBYPJS-CNXCYTMISA-N
MW340.51 g/mol
LogP7.02
Rot. Bonds2

About (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene

(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene (PubChem CID 164665856) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene.

Molecular Properties

Compound Name(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene
PubChem CID164665856
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene
SMILESCC1=C2[C@@H](CC1)[C@@H]1CCC(C)=C1[C@@H](c1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C26H28/c1-17-13-15-21-22-16-14-18(2)24(22)26(20-11-7-4-8-12-20)25(23(17)21)19-9-5-3-6-10-19/h3-12,21-22,25-26H,13-16H2,1-2H3/t21-,22-,25+,26+/m0/s1
InChIKeyRIQLQLNZCBYPJS-CNXCYTMISA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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cis-(1R,2S)-3-methylidene-2-phenylcyclopentan-1-ol
CID 10942959
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
CID 117069734
2-methyl-3-phenylcyclopentan-1-one
CID 12573116
(3S,4R)-4-(4-methylphenyl)-3-phenylpiperidin-2-one
CID 3065195
(3R,4R)-3-(4-methylphenyl)-4-phenylpiperidin-2-one
CID 14913239
1-[(1R,2S)-3-(2,2-diphenylethenyl)-4-methyl-2-phenylcyclohex-3-en-1-yl]ethanone
CID 25270693
[(1S,2S)-2-methylcyclobutyl]benzene
CID 5314354
(5S,6R)-6-methyl-5-phenylpiperidin-2-one
CID 134491126
(3S,4R)-3,4-diphenyloxan-2-one
CID 102139812
(3,4-dimethylcyclohex-3-en-1-yl)-triphenylphosphanium
CID 6333489

Frequently Asked Questions

What is the IUPAC name of (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene?
The IUPAC name of (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene (CID 164665856) is (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene.
What is the SMILES notation for (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene?
The canonical SMILES for (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene is CC1=C2[C@@H](CC1)[C@@H]1CCC(C)=C1[C@@H](c1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene?
The InChIKey is RIQLQLNZCBYPJS-CNXCYTMISA-N. The full InChI is InChI=1S/C26H28/c1-17-13-15-21-22-16-14-18(2)24(22)26(20-11-7-4-8-12-20)25(23(17)21)19-9-5-3-6-10-19/h3-12,21-22,25-26H,13-16H2,1-2H3/t21-,22-,25+,26+/m0/s1.
What are the key properties of (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene?
(4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene has a molecular weight of 340.51 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8aS,8bS)-3,6-dimethyl-4,5-diphenyl-1,2,4,5,7,8,8a,8b-octahydro-as-indacene is sourced from PubChem (CID 164665856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).