[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol

C25H50O5 — CID 22828524

IUPAC[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H]1OC
InChIInChI=1S/C25H50O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24-23(27-2)22(21-26)30-25(24)28-3/h22-26H,4-21H2,1-3H3/t22-,23+,24-,25?/m1/s1
InChIKeyIPHWTVBPWMSYEQ-YFPHNYGOSA-N
MW430.67 g/mol
LogP6.01
Rot. Bonds21

About [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol

[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol (PubChem CID 22828524) has the molecular formula C25H50O5 and a molecular weight of 430.67 g/mol. Its IUPAC name is [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
PubChem CID22828524
Molecular FormulaC25H50O5
Molecular Weight430.67 g/mol
Exact Mass430.37
IUPAC Name[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H]1OC
InChIInChI=1S/C25H50O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24-23(27-2)22(21-26)30-25(24)28-3/h22-26H,4-21H2,1-3H3/t22-,23+,24-,25?/m1/s1
InChIKeyIPHWTVBPWMSYEQ-YFPHNYGOSA-N
XLogP6.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S,6R)-2-hexoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 154702612
[(2R,3R,4S,5R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4,5-di(tetradecoxy)oxan-2-yl]methanol
CID 69040178
(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-dioctoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 10076944
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-5-[(Z)-octadec-11-enoxy]oxane-3,4-diol
CID 141122499
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
(2R,3S,4S,5R)-2-[(2R,3S,4S,5S)-4-hydroxy-2-[[(2S,3S,4S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]oxymethyl]-5-octoxyoxolan-3-yl]oxy-5-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 11455703
(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006
(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
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-pentadecoxyoxane-3,4,5-triol
CID 68555640
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol?
The IUPAC name of [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol (CID 22828524) is [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol?
The canonical SMILES for [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol is CCCCCCCCCCCCCCCCCCO[C@H]1C(OC)O[C@H](CO)[C@@H]1OC.
What is the InChIKey of [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol?
The InChIKey is IPHWTVBPWMSYEQ-YFPHNYGOSA-N. The full InChI is InChI=1S/C25H50O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29-24-23(27-2)22(21-26)30-25(24)28-3/h22-26H,4-21H2,1-3H3/t22-,23+,24-,25?/m1/s1.
What are the key properties of [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol?
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol has a molecular weight of 430.67 g/mol, XLogP of 6.01, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol is sourced from PubChem (CID 22828524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).