[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate

C25H39BrO3 — CID 11995334

IUPAC[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C25H39BrO3/c1-16(20-10-11-21-19(14-26)9-8-12-25(20,21)7)13-22(27)18(3)17(2)15-29-23(28)24(4,5)6/h14,16,18,20-21H,2,8-13,15H2,1,3-7H3/b19-14+/t16-,18+,20-,21+,25-/m1/s1
InChIKeyAMIASYXMTQQYEC-JVANOVJHSA-N
MW467.49 g/mol
LogP6.86
Rot. Bonds7

About [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate

[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (PubChem CID 11995334) has the molecular formula C25H39BrO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
PubChem CID11995334
Molecular FormulaC25H39BrO3
Molecular Weight467.49 g/mol
Exact Mass466.21
IUPAC Name[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C25H39BrO3/c1-16(20-10-11-21-19(14-26)9-8-12-25(20,21)7)13-22(27)18(3)17(2)15-29-23(28)24(4,5)6/h14,16,18,20-21H,2,8-13,15H2,1,3-7H3/b19-14+/t16-,18+,20-,21+,25-/m1/s1
InChIKeyAMIASYXMTQQYEC-JVANOVJHSA-N
XLogP6.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The IUPAC name of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (CID 11995334) is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C.
What is the InChIKey of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The InChIKey is AMIASYXMTQQYEC-JVANOVJHSA-N. The full InChI is InChI=1S/C25H39BrO3/c1-16(20-10-11-21-19(14-26)9-8-12-25(20,21)7)13-22(27)18(3)17(2)15-29-23(28)24(4,5)6/h14,16,18,20-21H,2,8-13,15H2,1,3-7H3/b19-14+/t16-,18+,20-,21+,25-/m1/s1.
What are the key properties of [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate has a molecular weight of 467.49 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-methyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).