(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

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Related Compounds

(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
CID 139176180
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(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
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(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
(2R)-2-[(1R)-1-(4-bromophenyl)prop-2-enyl]cyclohexan-1-one
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CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
CID 102316755
(2R)-2-[(R)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]cyclooctan-1-one
CID 53348860
4-[4-[(R)-hydroxy-[(1S)-2-oxocyclopentyl]methyl]phenyl]benzonitrile
CID 57412903
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
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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).