(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol

C19H39NO3 — CID 10471791

IUPAC(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol
SMILESCCC(C)CC(O)CCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H39NO3/c1-3-15(2)13-16(22)11-9-7-5-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t15?,16?,17-,18-,19+/m0/s1
InChIKeyTVUSYTGRJVHJFR-KFPRQRBHSA-N
MW329.53 g/mol
LogP2.99
Rot. Bonds14

About (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol

(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol (PubChem CID 10471791) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol
PubChem CID10471791
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Name(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol
SMILESCCC(C)CC(O)CCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
InChIInChI=1S/C19H39NO3/c1-3-15(2)13-16(22)11-9-7-5-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t15?,16?,17-,18-,19+/m0/s1
InChIKeyTVUSYTGRJVHJFR-KFPRQRBHSA-N
XLogP2.99
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-undecylpyrrolidine-3,4-diol
CID 53316565
3-methyltridecan-5-ol
CID 13025106
(2S,3R,4R,6R)-2-(hydroxymethyl)-6-[(2R)-2-hydroxytridecyl]piperidine-3,4-diol
CID 71698149
3-methylpentadec-14-en-5-ol
CID 10823994
2,13-dimethylpentadecan-4-ol
CID 176880167
(2S,3S,4S,5S)-2-[(7R,8R)-7,8-dihydroxy-8-[(2R)-piperidin-2-yl]octyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 71539089
2-methylundecane-1,4-diol
CID 149251762
(2S,8R)-8-methyldecane-1,2-diol
CID 11469535
1-cyclopropyl-5-methylheptan-3-ol
CID 115810732
7-methylnonane-1,2-diol
CID 144577410
6-methyl-1-methylsulfonyloctan-4-ol
CID 115780121
(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
CID 161473437

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol?
The IUPAC name of (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol (CID 10471791) is (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol?
The canonical SMILES for (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol is CCC(C)CC(O)CCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol?
The InChIKey is TVUSYTGRJVHJFR-KFPRQRBHSA-N. The full InChI is InChI=1S/C19H39NO3/c1-3-15(2)13-16(22)11-9-7-5-4-6-8-10-12-17-19(23)18(14-21)20-17/h15-23H,3-14H2,1-2H3/t15?,16?,17-,18-,19+/m0/s1.
What are the key properties of (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol?
(2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol has a molecular weight of 329.53 g/mol, XLogP of 2.99, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(hydroxymethyl)-4-(10-hydroxy-12-methyltetradecyl)azetidin-3-ol is sourced from PubChem (CID 10471791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).