(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol

C15H31NO3 — CID 101381510

IUPAC(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol
SMILESCCCCCCCN[C@@H]1C[C@@H](OC)O[C@H](CC)[C@H]1O
InChIInChI=1S/C15H31NO3/c1-4-6-7-8-9-10-16-12-11-14(18-3)19-13(5-2)15(12)17/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyDNJXLQQMTGTRBG-KBXIAJHMSA-N
MW273.42 g/mol
LogP2.45
Rot. Bonds9

About (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol

(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol (PubChem CID 101381510) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol
PubChem CID101381510
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol
SMILESCCCCCCCN[C@@H]1C[C@@H](OC)O[C@H](CC)[C@H]1O
InChIInChI=1S/C15H31NO3/c1-4-6-7-8-9-10-16-12-11-14(18-3)19-13(5-2)15(12)17/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+/m1/s1
InChIKeyDNJXLQQMTGTRBG-KBXIAJHMSA-N
XLogP2.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
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,5S)-2-ethyl-5-methoxyoxolan-3-ol
CID 158313772
(2R,3S,4R,6R)-2-ethyl-3,6-dimethoxyoxan-4-ol
CID 129234944
N-hexyl-3-methoxycyclobutan-1-amine
CID 104870767
(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 78426170
N-[(2R,3S,4S,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]acetamide
CID 101213894
2-(nonylamino)cyclohexan-1-ol
CID 62360571
(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 101381520
N-tetradecyloxiran-2-amine
CID 19419381
(3S,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 58863017
(3R,4S,5S,6R)-2-(hexadecylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 21307606
(3R,4S,5R,6R)-2-(heptylamino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18656114
N-dodecyl-3-methylcyclobutan-1-amine
CID 113467183

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol?
The IUPAC name of (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol (CID 101381510) is (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol.
What is the SMILES notation for (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol?
The canonical SMILES for (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol is CCCCCCCN[C@@H]1C[C@@H](OC)O[C@H](CC)[C@H]1O.
What is the InChIKey of (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol?
The InChIKey is DNJXLQQMTGTRBG-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H31NO3/c1-4-6-7-8-9-10-16-12-11-14(18-3)19-13(5-2)15(12)17/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol?
(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol has a molecular weight of 273.42 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol is sourced from PubChem (CID 101381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).