(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol

C20H39NO3 — CID 42645677

IUPAC(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol
SMILESCCCCCCCCCCCC[C@@H](O)/C=C1\CCN[C@@H](CO)[C@@H]1O
InChIInChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)15-17-13-14-21-19(16-22)20(17)24/h15,18-24H,2-14,16H2,1H3/b17-15+/t18-,19+,20-/m1/s1
InChIKeyVPYDUEZAQNTBEI-GXNUSPADSA-N
MW341.54 g/mol
LogP3.30
Rot. Bonds13

About (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol

(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol (PubChem CID 42645677) has the molecular formula C20H39NO3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol.

Molecular Properties

Compound Name(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol
PubChem CID42645677
Molecular FormulaC20H39NO3
Molecular Weight341.54 g/mol
Exact Mass341.29
IUPAC Name(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol
SMILESCCCCCCCCCCCC[C@@H](O)/C=C1\CCN[C@@H](CO)[C@@H]1O
InChIInChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)15-17-13-14-21-19(16-22)20(17)24/h15,18-24H,2-14,16H2,1H3/b17-15+/t18-,19+,20-/m1/s1
InChIKeyVPYDUEZAQNTBEI-GXNUSPADSA-N
XLogP3.30
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexan-1-ol
CID 24936063
N-Octylsphingosine
CID 16759361
(1R,3S,6R)-6-Decylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 21021733
(1R,3S,6R)-4-Hydroxymethyl-6-octadecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384023
(1R,3S,6R)-4-Hydroxymethyl-6-tetradecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384078
Micropine
CID 42608372
(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 71573724
CID 2509
CID 2509
N-Stearyl-sphingosin
CID 10280875
N-palmitylsphingosine
CID 11511996
(E,2S,3R)-2-(dodecylamino)octadec-4-ene-1,3-diol
CID 129663794
(2R,3R,6S)-6-deca-1,3,5-trienyl-2-(hydroxymethyl)piperidin-3-ol
CID 91218766

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol?
The IUPAC name of (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol (CID 42645677) is (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol.
What is the SMILES notation for (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol?
The canonical SMILES for (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol is CCCCCCCCCCCC[C@@H](O)/C=C1\CCN[C@@H](CO)[C@@H]1O.
What is the InChIKey of (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol?
The InChIKey is VPYDUEZAQNTBEI-GXNUSPADSA-N. The full InChI is InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)15-17-13-14-21-19(16-22)20(17)24/h15,18-24H,2-14,16H2,1H3/b17-15+/t18-,19+,20-/m1/s1.
What are the key properties of (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol?
(2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol has a molecular weight of 341.54 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E)-2-(hydroxymethyl)-4-[(2R)-2-hydroxytetradecylidene]piperidin-3-ol is sourced from PubChem (CID 42645677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).