(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one

C19H27BrO2 — CID 71483121

IUPAC(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one
SMILESO=C1CCCCCCCCCC[C@@H]1[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrO2/c20-16-13-11-15(12-14-16)19(22)17-9-7-5-3-1-2-4-6-8-10-18(17)21/h11-14,17,19,22H,1-10H2/t17-,19+/m0/s1
InChIKeyZMNWLVJKLSIZNX-PKOBYXMFSA-N
MW367.33 g/mol
LogP5.58
Rot. Bonds2

About (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one

(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one (PubChem CID 71483121) has the molecular formula C19H27BrO2 and a molecular weight of 367.33 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one
PubChem CID71483121
Molecular FormulaC19H27BrO2
Molecular Weight367.33 g/mol
Exact Mass366.12
IUPAC Name(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one
SMILESO=C1CCCCCCCCCC[C@@H]1[C@H](O)c1ccc(Br)cc1
InChIInChI=1S/C19H27BrO2/c20-16-13-11-15(12-14-16)19(22)17-9-7-5-3-1-2-4-6-8-10-18(17)21/h11-14,17,19,22H,1-10H2/t17-,19+/m0/s1
InChIKeyZMNWLVJKLSIZNX-PKOBYXMFSA-N
XLogP5.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one?
The IUPAC name of (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one (CID 71483121) is (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one.
What is the SMILES notation for (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one?
The canonical SMILES for (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one is O=C1CCCCCCCCCC[C@@H]1[C@H](O)c1ccc(Br)cc1.
What is the InChIKey of (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one?
The InChIKey is ZMNWLVJKLSIZNX-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H27BrO2/c20-16-13-11-15(12-14-16)19(22)17-9-7-5-3-1-2-4-6-8-10-18(17)21/h11-14,17,19,22H,1-10H2/t17-,19+/m0/s1.
What are the key properties of (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one?
(2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one has a molecular weight of 367.33 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-bromophenyl)-hydroxymethyl]cyclododecan-1-one is sourced from PubChem (CID 71483121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).