2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

C18H31BrO2 — CID 134836116

IUPAC2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)OCCBr)CCC(C)(C)C(C)C12
InChIInChI=1S/C18H31BrO2/c1-12(2)14-6-7-18(16(20)21-11-10-19)9-8-17(4,5)13(3)15(14)18/h12-15H,6-11H2,1-5H3/t13?,14-,15?,18-/m0/s1
InChIKeyRFAQHECDKSBNLB-PPYGMBNGSA-N
MW359.35 g/mol
LogP5.05
Rot. Bonds4

About 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate

2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (PubChem CID 134836116) has the molecular formula C18H31BrO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Name2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
PubChem CID134836116
Molecular FormulaC18H31BrO2
Molecular Weight359.35 g/mol
Exact Mass358.15
IUPAC Name2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate
SMILESCC(C)[C@@H]1CC[C@]2(C(=O)OCCBr)CCC(C)(C)C(C)C12
InChIInChI=1S/C18H31BrO2/c1-12(2)14-6-7-18(16(20)21-11-10-19)9-8-17(4,5)13(3)15(14)18/h12-15H,6-11H2,1-5H3/t13?,14-,15?,18-/m0/s1
InChIKeyRFAQHECDKSBNLB-PPYGMBNGSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The IUPAC name of 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate (CID 134836116) is 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The canonical SMILES for 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is CC(C)[C@@H]1CC[C@]2(C(=O)OCCBr)CCC(C)(C)C(C)C12.
What is the InChIKey of 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
The InChIKey is RFAQHECDKSBNLB-PPYGMBNGSA-N. The full InChI is InChI=1S/C18H31BrO2/c1-12(2)14-6-7-18(16(20)21-11-10-19)9-8-17(4,5)13(3)15(14)18/h12-15H,6-11H2,1-5H3/t13?,14-,15?,18-/m0/s1.
What are the key properties of 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate?
2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl (1S,3aS)-6,6,7-trimethyl-1-propan-2-yl-2,3,4,5,7,7a-hexahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 134836116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).