2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol

C24H46O6 — CID 70957862

IUPAC2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h9-10,20-28H,2-8,11-19H2,1H3/b10-9-
InChIKeyUSRFSMGJHJJTMJ-KTKRTIGZSA-N
MW430.63 g/mol
LogP3.84
Rot. Bonds18

About 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol

2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol (PubChem CID 70957862) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
PubChem CID70957862
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h9-10,20-28H,2-8,11-19H2,1H3/b10-9-
InChIKeyUSRFSMGJHJJTMJ-KTKRTIGZSA-N
XLogP3.84
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol (CID 70957862) is 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol is CCCCCCCC/C=C\CCCCCCCCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol?
The InChIKey is USRFSMGJHJJTMJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-24-23(28)22(27)21(26)20(19-25)30-24/h9-10,20-28H,2-8,11-19H2,1H3/b10-9-.
What are the key properties of 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol?
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol has a molecular weight of 430.63 g/mol, XLogP of 3.84, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 70957862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).