(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine

C44H85N3O10 — CID 161287839

IUPAC(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
SMILESC/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)C1N=C(C)C.C/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N.[H]N=C(C)C
InChIInChI=1S/C22H41NO5.C19H37NO5.C3H7N/c1-5-7-8-9-10-11-12-13-15-26-21-19(23-17(3)4)22(27-14-6-2)28-18(16-24)20(21)25;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-3(2)4/h6,14,18-22,24-25H,5,7-13,15-16H2,1-4H3;4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;4H,1-2H3/b14-6-;12-4-;/t18?,19?,20-,21-,22+;15?,16-,17-,18-,19+;/m11./s1
InChIKeyVFYLPMHOJXFJJC-XBTJTGETSA-N
MW816.17 g/mol
LogP7.50
Rot. Bonds27

About (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine

(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine (PubChem CID 161287839) has the molecular formula C44H85N3O10 and a molecular weight of 816.17 g/mol. Its IUPAC name is (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine.

Molecular Properties

Compound Name(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
PubChem CID161287839
Molecular FormulaC44H85N3O10
Molecular Weight816.17 g/mol
Exact Mass815.62
IUPAC Name(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine
SMILESC/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)C1N=C(C)C.C/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N.[H]N=C(C)C
InChIInChI=1S/C22H41NO5.C19H37NO5.C3H7N/c1-5-7-8-9-10-11-12-13-15-26-21-19(23-17(3)4)22(27-14-6-2)28-18(16-24)20(21)25;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-3(2)4/h6,14,18-22,24-25H,5,7-13,15-16H2,1-4H3;4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;4H,1-2H3/b14-6-;12-4-;/t18?,19?,20-,21-,22+;15?,16-,17-,18-,19+;/m11./s1
InChIKeyVFYLPMHOJXFJJC-XBTJTGETSA-N
XLogP7.50
TPSA198.53 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500816.17
LogP ≤ 57.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine with MolForge

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Related Compounds

(2R,3S,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900204
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
potassium;(2R,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774102
potassium;(6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;2-methylpropan-2-olate
CID 159774101
potassium;(2R,3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;N-[(2S,3R,4R,5S,6R)-4-decoxy-5-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]-2,2,2-trifluoroacetamide;methane;2-methylpropan-2-olate
CID 157173859
(2R,3R,4S,5R)-4,5-bis(1-deuteriododecoxy)-2-(hydroxymethyl)-6-[(E)-prop-1-enoxy]oxan-3-ol
CID 139996583
(2R,3S,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
CID 59900188
(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-decoxy-6-prop-1-enoxyoxan-3-ol
CID 91368683
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine?
The IUPAC name of (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine (CID 161287839) is (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine.
What is the SMILES notation for (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine?
The canonical SMILES for (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine is C/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)C1N=C(C)C.C/C=C\O[C@H]1OC(CO)[C@@H](O)[C@H](OCCCCCCCCCC)[C@H]1N.[H]N=C(C)C.
What is the InChIKey of (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine?
The InChIKey is VFYLPMHOJXFJJC-XBTJTGETSA-N. The full InChI is InChI=1S/C22H41NO5.C19H37NO5.C3H7N/c1-5-7-8-9-10-11-12-13-15-26-21-19(23-17(3)4)22(27-14-6-2)28-18(16-24)20(21)25;1-3-5-6-7-8-9-10-11-13-23-18-16(20)19(24-12-4-2)25-15(14-21)17(18)22;1-3(2)4/h6,14,18-22,24-25H,5,7-13,15-16H2,1-4H3;4,12,15-19,21-22H,3,5-11,13-14,20H2,1-2H3;4H,1-2H3/b14-6-;12-4-;/t18?,19?,20-,21-,22+;15?,16-,17-,18-,19+;/m11./s1.
What are the key properties of (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine?
(3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine has a molecular weight of 816.17 g/mol, XLogP of 7.50, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-5-amino-4-decoxy-2-(hydroxymethyl)-6-[(Z)-prop-1-enoxy]oxan-3-ol;(3S,4R,6S)-4-decoxy-2-(hydroxymethyl)-5-(propan-2-ylideneamino)-6-[(Z)-prop-1-enoxy]oxan-3-ol;propan-2-imine is sourced from PubChem (CID 161287839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).