(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol

C35H71NO5 — CID 25222900

IUPAC(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-33-32(37)31(30-36)41-35(38-3)34(33)40-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-35,37H,4-30,36H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyDJVFNDPRLMVKKO-KJQSSVQNSA-N
MW585.96 g/mol
LogP8.85
Rot. Bonds30

About (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol

(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol (PubChem CID 25222900) has the molecular formula C35H71NO5 and a molecular weight of 585.96 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
PubChem CID25222900
Molecular FormulaC35H71NO5
Molecular Weight585.96 g/mol
Exact Mass585.53
IUPAC Name(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC
InChIInChI=1S/C35H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-33-32(37)31(30-36)41-35(38-3)34(33)40-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-35,37H,4-30,36H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1
InChIKeyDJVFNDPRLMVKKO-KJQSSVQNSA-N
XLogP8.85
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ocimumoside A
CID 23643935
Methyl 6-amino-6-deoxy-a-D-glucopyranoside
CID 11600837
Avrainvilloside
CID 11686447
beta-D-galactosyl-(1<->1')-sphinganine
CID 56837455
octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside
CID 46937064
(2R,3S,4S,5S,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 44476351
(2R,3R,4S,5R,6S)-2-[(cyclopentylamino)methyl]-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 16664887
(2R,3R,4S,5R,6S)-6-methoxy-2-[(methoxyamino)methyl]-4,5-di(tetradecoxy)oxan-3-ol
CID 44563831
(2R,3S,4R,5R,6R)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 10368367
4-Amino-2-octyloxy-6-hydroxymethyl-tetrahydro-pyran-3,5-diol
CID 448297
(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecyl alpha-D-galactopyranoside
CID 10624534
(2R,3S,4R,5R,6S)-5-amino-6-[(2R)-3-hexadecoxy-2-methoxypropoxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 71612623

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol (CID 25222900) is (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol is CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](CN)[C@@H](O)[C@@H]1OCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
The InChIKey is DJVFNDPRLMVKKO-KJQSSVQNSA-N. The full InChI is InChI=1S/C35H71NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-39-33-32(37)31(30-36)41-35(38-3)34(33)40-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h31-35,37H,4-30,36H2,1-3H3/t31-,32-,33+,34-,35+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol?
(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol has a molecular weight of 585.96 g/mol, XLogP of 8.85, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol is sourced from PubChem (CID 25222900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).