(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol

C14H29NO5 — CID 151026120

IUPAC(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
SMILESCCCCCCC[C@@]1(N)[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)O
InChIInChI=1S/C14H29NO5/c1-3-4-5-6-7-8-14(15)12(18)11(17)10(9-16)20-13(14,2)19/h10-12,16-19H,3-9,15H2,1-2H3/t10-,11-,12+,13?,14-/m1/s1
InChIKeyLZBXTNSWNUWJRD-SYCZCVCYSA-N
MW291.39 g/mol
LogP-0.13
Rot. Bonds7

About (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol

(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol (PubChem CID 151026120) has the molecular formula C14H29NO5 and a molecular weight of 291.39 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
PubChem CID151026120
Molecular FormulaC14H29NO5
Molecular Weight291.39 g/mol
Exact Mass291.20
IUPAC Name(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
SMILESCCCCCCC[C@@]1(N)[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)O
InChIInChI=1S/C14H29NO5/c1-3-4-5-6-7-8-14(15)12(18)11(17)10(9-16)20-13(14,2)19/h10-12,16-19H,3-9,15H2,1-2H3/t10-,11-,12+,13?,14-/m1/s1
InChIKeyLZBXTNSWNUWJRD-SYCZCVCYSA-N
XLogP-0.13
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol with MolForge

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Related Compounds

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
2-[(3R,4S,5S,6R)-2-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]dodecanamide
CID 141113309
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
CID 70149269
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
(2R,5R)-2-amino-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 129088013
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol (CID 151026120) is (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol is CCCCCCC[C@@]1(N)[C@@H](O)[C@H](O)[C@@H](CO)OC1(C)O.
What is the InChIKey of (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol?
The InChIKey is LZBXTNSWNUWJRD-SYCZCVCYSA-N. The full InChI is InChI=1S/C14H29NO5/c1-3-4-5-6-7-8-14(15)12(18)11(17)10(9-16)20-13(14,2)19/h10-12,16-19H,3-9,15H2,1-2H3/t10-,11-,12+,13?,14-/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol?
(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol has a molecular weight of 291.39 g/mol, XLogP of -0.13, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol is sourced from PubChem (CID 151026120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).