(6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid

C35H63BrO3 — CID 143290313

About (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid

(6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid (PubChem CID 143290313) has the molecular formula C35H63BrO3 and a molecular weight of 611.79 g/mol. Its IUPAC name is (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid.

Molecular Properties

• Compound Name: (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid
• PubChem CID: 143290313
• Molecular Formula: C35H63BrO3
• Molecular Weight: 611.79 g/mol
• Exact Mass: 610.40
• IUPAC Name: (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid
• SMILES: C=C1CCCC/C1=C/C=C1\CCCC2(C)C1CCC2[C@H](C)CCCC(C)(C)O.CBr.CC.CCCCC(=O)O
• InChI: InChI=1S/C27H44O.C5H10O2.C2H6.CH3Br/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28;1-2-3-4-5(6)7;2*1-2/h14-15,21,24-25,28H,1,6-13,16-19H2,2-5H3;2-4H2,1H3,(H,6,7);1-2H3;1H3/b22-14-,23-15+;;;/t21-,24?,25?,27?;;;/m1.../s1
• InChIKey: FWAPSHJYARDJQD-OOIUDYGPSA-N
• XLogP: 11.06
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid?

The IUPAC name of (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid (CID 143290313) is (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid.

What is the SMILES notation for (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid?

The canonical SMILES for (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid is C=C1CCCC/C1=C/C=C1\CCCC2(C)C1CCC2[C@H](C)CCCC(C)(C)O.CBr.CC.CCCCC(=O)O.

What is the InChIKey of (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid?

The InChIKey is FWAPSHJYARDJQD-OOIUDYGPSA-N. The full InChI is InChI=1S/C27H44O.C5H10O2.C2H6.CH3Br/c1-20-10-6-7-12-22(20)14-15-23-13-9-19-27(5)24(16-17-25(23)27)21(2)11-8-18-26(3,4)28;1-2-3-4-5(6)7;2*1-2/h14-15,21,24-25,28H,1,6-13,16-19H2,2-5H3;2-4H2,1H3,(H,6,7);1-2H3;1H3/b22-14-,23-15+;;;/t21-,24?,25?,27?;;;/m1.../s1.

What are the key properties of (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid?

(6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid has a molecular weight of 611.79 g/mol, XLogP of 11.06, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(4E)-7a-methyl-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol;bromomethane;ethane;pentanoic acid is sourced from PubChem (CID 143290313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).