3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene

C27H36S — CID 71235698

IUPAC3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene
SMILESCC1C=CCCC1[C@@H]1CC=CC(C)(C2C(C)CC=C3C4=C(CCC=C4)SC32)C1
InChIInChI=1S/C27H36S/c1-18-9-4-5-11-21(18)20-10-8-16-27(3,17-20)25-19(2)14-15-23-22-12-6-7-13-24(22)28-26(23)25/h4,6,8-9,12,15-16,18-21,25-26H,5,7,10-11,13-14,17H2,1-3H3/t18?,19?,20-,21?,25?,26?,27?/m1/s1
InChIKeyAILQEHGDBFWONC-NEXTWSCJSA-N
MW392.65 g/mol
LogP7.86
Rot. Bonds2

About 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene

3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene (PubChem CID 71235698) has the molecular formula C27H36S and a molecular weight of 392.65 g/mol. Its IUPAC name is 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene.

Molecular Properties

Compound Name3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene
PubChem CID71235698
Molecular FormulaC27H36S
Molecular Weight392.65 g/mol
Exact Mass392.25
IUPAC Name3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene
SMILESCC1C=CCCC1[C@@H]1CC=CC(C)(C2C(C)CC=C3C4=C(CCC=C4)SC32)C1
InChIInChI=1S/C27H36S/c1-18-9-4-5-11-21(18)20-10-8-16-27(3,17-20)25-19(2)14-15-23-22-12-6-7-13-24(22)28-26(23)25/h4,6,8-9,12,15-16,18-21,25-26H,5,7,10-11,13-14,17H2,1-3H3/t18?,19?,20-,21?,25?,26?,27?/m1/s1
InChIKeyAILQEHGDBFWONC-NEXTWSCJSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.65
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The IUPAC name of 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene (CID 71235698) is 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene.
What is the SMILES notation for 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The canonical SMILES for 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene is CC1C=CCCC1[C@@H]1CC=CC(C)(C2C(C)CC=C3C4=C(CCC=C4)SC32)C1.
What is the InChIKey of 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene?
The InChIKey is AILQEHGDBFWONC-NEXTWSCJSA-N. The full InChI is InChI=1S/C27H36S/c1-18-9-4-5-11-21(18)20-10-8-16-27(3,17-20)25-19(2)14-15-23-22-12-6-7-13-24(22)28-26(23)25/h4,6,8-9,12,15-16,18-21,25-26H,5,7,10-11,13-14,17H2,1-3H3/t18?,19?,20-,21?,25?,26?,27?/m1/s1.
What are the key properties of 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene?
3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene has a molecular weight of 392.65 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(5R)-1-methyl-5-(2-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-yl]-2,3,4,4a,6,7-hexahydrodibenzothiophene is sourced from PubChem (CID 71235698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).