(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol

C22H44O6 — CID 145097816

IUPAC(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOC1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18?,19-,20?,21-,22?/m1/s1
InChIKeyPAEMERHSTIDLSE-XXOVLCBWSA-N
MW404.59 g/mol
LogP3.28
Rot. Bonds17

About (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 145097816) has the molecular formula C22H44O6 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID145097816
Molecular FormulaC22H44O6
Molecular Weight404.59 g/mol
Exact Mass404.31
IUPAC Name(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCOC1OC(CO)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18?,19-,20?,21-,22?/m1/s1
InChIKeyPAEMERHSTIDLSE-XXOVLCBWSA-N
XLogP3.28
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(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
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 145097816) is (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCOC1OC(CO)[C@@H](O)C(O)[C@H]1O.
What is the InChIKey of (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PAEMERHSTIDLSE-XXOVLCBWSA-N. The full InChI is InChI=1S/C22H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-22-21(26)20(25)19(24)18(17-23)28-22/h18-26H,2-17H2,1H3/t18?,19-,20?,21-,22?/m1/s1.
What are the key properties of (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.59 g/mol, XLogP of 3.28, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-hexadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 145097816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).