(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol

C13H21BrO — CID 143477680

IUPAC(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol
SMILESCC[C@@]1(O)CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C13H21BrO/c1-3-13(15)8-6-11-10(9-14)5-4-7-12(11,13)2/h9,11,15H,3-8H2,1-2H3/b10-9+/t11?,12-,13+/m0/s1
InChIKeyUISBLEVFFRUBQH-SWUMAXRHSA-N
MW273.21 g/mol
LogP4.01
Rot. Bonds1

About (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol

(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol (PubChem CID 143477680) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol
PubChem CID143477680
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol
SMILESCC[C@@]1(O)CCC2/C(=C/Br)CCC[C@@]21C
InChIInChI=1S/C13H21BrO/c1-3-13(15)8-6-11-10(9-14)5-4-7-12(11,13)2/h9,11,15H,3-8H2,1-2H3/b10-9+/t11?,12-,13+/m0/s1
InChIKeyUISBLEVFFRUBQH-SWUMAXRHSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3E,3aS,7E,7aR)-7-(bromomethylidene)-3-ethylidene-3a-methyl-1,2,4,5,6,7a-hexahydroindene
CID 59456521
1-[(1S,3aR,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 67493624
1-[(1S,3aR,4E,7aS)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 59456514
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
1-[(2S)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(trifluoromethyl)piperidin-3-ol
CID 169320148
(7E)-7-(bromomethylidene)-3,3a-dimethyl-4,5,6,7a-tetrahydro-1H-indene
CID 143477699
(3S)-5-[(3R)-3-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70219320
(3S,4S,6R)-6-[(1R,3aR,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-butyl-2-methylideneheptane-1,4-diol
CID 90725383
(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
CID 91344064
(3S,4S,6R)-6-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylidene-3-(2-methylpropyl)heptane-1,4-diol
CID 58668297
(1R,3aR,4Z,7aR)-4-(bromomethylidene)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 177463192

Frequently Asked Questions

What is the IUPAC name of (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol?
The IUPAC name of (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol (CID 143477680) is (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol.
What is the SMILES notation for (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol?
The canonical SMILES for (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol is CC[C@@]1(O)CCC2/C(=C/Br)CCC[C@@]21C.
What is the InChIKey of (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol?
The InChIKey is UISBLEVFFRUBQH-SWUMAXRHSA-N. The full InChI is InChI=1S/C13H21BrO/c1-3-13(15)8-6-11-10(9-14)5-4-7-12(11,13)2/h9,11,15H,3-8H2,1-2H3/b10-9+/t11?,12-,13+/m0/s1.
What are the key properties of (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol?
(1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol has a molecular weight of 273.21 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,7aS)-4-(bromomethylidene)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-ol is sourced from PubChem (CID 143477680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).