1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one

C22H42O7 — CID 70125654

IUPAC1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(24)15-22(28)21(27)20(26)19(25)18(16-23)29-22/h18-21,23,25-28H,2-16H2,1H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyRKAABKFXQFQVSX-AANPDWTMSA-N
MW418.57 g/mol
LogP2.20
Rot. Bonds16

About 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one

1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one (PubChem CID 70125654) has the molecular formula C22H42O7 and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one.

Molecular Properties

Compound Name1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
PubChem CID70125654
Molecular FormulaC22H42O7
Molecular Weight418.57 g/mol
Exact Mass418.29
IUPAC Name1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one
SMILESCCCCCCCCCCCCCCC(=O)C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(24)15-22(28)21(27)20(26)19(25)18(16-23)29-22/h18-21,23,25-28H,2-16H2,1H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyRKAABKFXQFQVSX-AANPDWTMSA-N
XLogP2.20
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 70128067
1-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]dodecan-2-one
CID 70126820
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-2-one
CID 70126177
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] hexadecanoate
CID 141327554
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pentadecan-2-one
CID 159949969
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tridecan-2-one
CID 45378468
[(3S,4R,5S,6S)-3,4,5,6-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl] nonanoate
CID 169102235
(2S,3R,4S,5R,6R)-2-(hexylamino)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140646128
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one?
The IUPAC name of 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one (CID 70125654) is 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one.
What is the SMILES notation for 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one?
The canonical SMILES for 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one is CCCCCCCCCCCCCCC(=O)C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one?
The InChIKey is RKAABKFXQFQVSX-AANPDWTMSA-N. The full InChI is InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(24)15-22(28)21(27)20(26)19(25)18(16-23)29-22/h18-21,23,25-28H,2-16H2,1H3/t18-,19-,20+,21+,22+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one?
1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one has a molecular weight of 418.57 g/mol, XLogP of 2.20, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]hexadecan-2-one is sourced from PubChem (CID 70125654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).