(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

C23H46O5 — CID 161341969

IUPAC(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1C
InChIInChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-23-19(2)21(25)22(26)20(18-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20?,21?,22-,23-/m1/s1
InChIKeyITISIKWWZSFQJB-RBZZRMKMSA-N
MW402.62 g/mol
LogP4.56
Rot. Bonds17

About (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol

(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (PubChem CID 161341969) has the molecular formula C23H46O5 and a molecular weight of 402.62 g/mol. Its IUPAC name is (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
PubChem CID161341969
Molecular FormulaC23H46O5
Molecular Weight402.62 g/mol
Exact Mass402.33
IUPAC Name(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol
SMILESCCCCCCCCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1C
InChIInChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-23-19(2)21(25)22(26)20(18-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20?,21?,22-,23-/m1/s1
InChIKeyITISIKWWZSFQJB-RBZZRMKMSA-N
XLogP4.56
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The IUPAC name of (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol (CID 161341969) is (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol.
What is the SMILES notation for (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The canonical SMILES for (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is CCCCCCCCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1C.
What is the InChIKey of (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
The InChIKey is ITISIKWWZSFQJB-RBZZRMKMSA-N. The full InChI is InChI=1S/C23H46O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-23-19(2)21(25)22(26)20(18-24)28-23/h19-26H,3-18H2,1-2H3/t19?,20?,21?,22-,23-/m1/s1.
What are the key properties of (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol?
(3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol has a molecular weight of 402.62 g/mol, XLogP of 4.56, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-hexadecoxy-2-(hydroxymethyl)-5-methyloxane-3,4-diol is sourced from PubChem (CID 161341969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).