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

C28H45BrO3 — CID 11995337

IUPAC[(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CCCC)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H45BrO3/c1-8-9-12-22(20(3)18-32-26(31)27(4,5)6)25(30)16-19(2)23-13-14-24-21(17-29)11-10-15-28(23,24)7/h17,19,22-24H,3,8-16,18H2,1-2,4-7H3/b21-17+/t19-,22+,23-,24+,28-/m1/s1
InChIKeyHLZTYQIEKQZCOW-ZCVZLSJGSA-N
MW509.57 g/mol
LogP8.03
Rot. Bonds10

About [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (PubChem CID 11995337) has the molecular formula C28H45BrO3 and a molecular weight of 509.57 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-butyl-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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
PubChem CID11995337
Molecular FormulaC28H45BrO3
Molecular Weight509.57 g/mol
Exact Mass508.26
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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate
SMILESC=C(COC(=O)C(C)(C)C)[C@H](CCCC)C(=O)C[C@@H](C)[C@H]1CC[C@H]2/C(=C/Br)CCC[C@]12C
InChIInChI=1S/C28H45BrO3/c1-8-9-12-22(20(3)18-32-26(31)27(4,5)6)25(30)16-19(2)23-13-14-24-21(17-29)11-10-15-28(23,24)7/h17,19,22-24H,3,8-16,18H2,1-2,4-7H3/b21-17+/t19-,22+,23-,24+,28-/m1/s1
InChIKeyHLZTYQIEKQZCOW-ZCVZLSJGSA-N
XLogP8.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-butyl-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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate (CID 11995337) is [(3S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-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-butyl-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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is C=C(COC(=O)C(C)(C)C)[C@H](CCCC)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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate?
The InChIKey is HLZTYQIEKQZCOW-ZCVZLSJGSA-N. The full InChI is InChI=1S/C28H45BrO3/c1-8-9-12-22(20(3)18-32-26(31)27(4,5)6)25(30)16-19(2)23-13-14-24-21(17-29)11-10-15-28(23,24)7/h17,19,22-24H,3,8-16,18H2,1-2,4-7H3/b21-17+/t19-,22+,23-,24+,28-/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-butyl-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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate has a molecular weight of 509.57 g/mol, XLogP of 8.03, 10 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-butyl-2-methylidene-4-oxoheptyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11995337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).