(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol

C20H31BrO — CID 22882718

IUPAC(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
SMILESC[C@H](C[C@H]1C=C[C@@](C)(O)C1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H31BrO/c1-14(11-15-8-10-19(2,22)12-15)17-6-7-18-16(13-21)5-4-9-20(17,18)3/h8,10,13-15,17-18,22H,4-7,9,11-12H2,1-3H3/b16-13+/t14-,15-,17-,18?,19-,20-/m1/s1
InChIKeyNGGJOHWFRNXIGJ-JUPNJNKZSA-N
MW367.37 g/mol
LogP5.83
Rot. Bonds3

About (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol

(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol (PubChem CID 22882718) has the molecular formula C20H31BrO and a molecular weight of 367.37 g/mol. Its IUPAC name is (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
PubChem CID22882718
Molecular FormulaC20H31BrO
Molecular Weight367.37 g/mol
Exact Mass366.16
IUPAC Name(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol
SMILESC[C@H](C[C@H]1C=C[C@@](C)(O)C1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C20H31BrO/c1-14(11-15-8-10-19(2,22)12-15)17-6-7-18-16(13-21)5-4-9-20(17,18)3/h8,10,13-15,17-18,22H,4-7,9,11-12H2,1-3H3/b16-13+/t14-,15-,17-,18?,19-,20-/m1/s1
InChIKeyNGGJOHWFRNXIGJ-JUPNJNKZSA-N
XLogP5.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol (CID 22882718) is (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol is C[C@H](C[C@H]1C=C[C@@](C)(O)C1)[C@H]1CCC2/C(=C/Br)CCC[C@@]21C.
What is the InChIKey of (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?
The InChIKey is NGGJOHWFRNXIGJ-JUPNJNKZSA-N. The full InChI is InChI=1S/C20H31BrO/c1-14(11-15-8-10-19(2,22)12-15)17-6-7-18-16(13-21)5-4-9-20(17,18)3/h8,10,13-15,17-18,22H,4-7,9,11-12H2,1-3H3/b16-13+/t14-,15-,17-,18?,19-,20-/m1/s1.
What are the key properties of (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol?
(1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol has a molecular weight of 367.37 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(2R)-2-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-1-methylcyclopent-2-en-1-ol is sourced from PubChem (CID 22882718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).