(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol

C13H19BrO — CID 91344064

IUPAC(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
SMILESC[C@H](O)C1=CCC2C(=CBr)CCC[C@]12C
InChIInChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h5,8-9,12,15H,3-4,6-7H2,1-2H3/t9-,12?,13+/m0/s1
InChIKeyCKTYDDPRYDOZGS-OBBQPFKBSA-N
MW271.20 g/mol
LogP3.78
Rot. Bonds1

About (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol

(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol (PubChem CID 91344064) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
PubChem CID91344064
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol
SMILESC[C@H](O)C1=CCC2C(=CBr)CCC[C@]12C
InChIInChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h5,8-9,12,15H,3-4,6-7H2,1-2H3/t9-,12?,13+/m0/s1
InChIKeyCKTYDDPRYDOZGS-OBBQPFKBSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.78
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)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol?
The IUPAC name of (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol (CID 91344064) is (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol.
What is the SMILES notation for (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol?
The canonical SMILES for (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol is C[C@H](O)C1=CCC2C(=CBr)CCC[C@]12C.
What is the InChIKey of (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol?
The InChIKey is CKTYDDPRYDOZGS-OBBQPFKBSA-N. The full InChI is InChI=1S/C13H19BrO/c1-9(15)11-5-6-12-10(8-14)4-3-7-13(11,12)2/h5,8-9,12,15H,3-4,6-7H2,1-2H3/t9-,12?,13+/m0/s1.
What are the key properties of (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol?
(1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol has a molecular weight of 271.20 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(7aS)-4-(bromomethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethanol is sourced from PubChem (CID 91344064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).