(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one

C20H30O2 — CID 139176180

IUPAC(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
SMILESCc1ccc([C@@H](O)[C@H]2CCCCCCCCCCC2=O)cc1
InChIInChI=1S/C20H30O2/c1-16-12-14-17(15-13-16)20(22)18-10-8-6-4-2-3-5-7-9-11-19(18)21/h12-15,18,20,22H,2-11H2,1H3/t18-,20+/m0/s1
InChIKeyWDBKJLWQXZXKLE-AZUAARDMSA-N
MW302.46 g/mol
LogP5.13
Rot. Bonds2

About (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one

(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one (PubChem CID 139176180) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
PubChem CID139176180
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one
SMILESCc1ccc([C@@H](O)[C@H]2CCCCCCCCCCC2=O)cc1
InChIInChI=1S/C20H30O2/c1-16-12-14-17(15-13-16)20(22)18-10-8-6-4-2-3-5-7-9-11-19(18)21/h12-15,18,20,22H,2-11H2,1H3/t18-,20+/m0/s1
InChIKeyWDBKJLWQXZXKLE-AZUAARDMSA-N
XLogP5.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one?
The IUPAC name of (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one (CID 139176180) is (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one.
What is the SMILES notation for (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one?
The canonical SMILES for (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one is Cc1ccc([C@@H](O)[C@H]2CCCCCCCCCCC2=O)cc1.
What is the InChIKey of (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one?
The InChIKey is WDBKJLWQXZXKLE-AZUAARDMSA-N. The full InChI is InChI=1S/C20H30O2/c1-16-12-14-17(15-13-16)20(22)18-10-8-6-4-2-3-5-7-9-11-19(18)21/h12-15,18,20,22H,2-11H2,1H3/t18-,20+/m0/s1.
What are the key properties of (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one?
(2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one has a molecular weight of 302.46 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-hydroxy-(4-methylphenyl)methyl]cyclododecan-1-one is sourced from PubChem (CID 139176180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).