(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol

C33H64O12 — CID 68636934

IUPAC(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC1(CC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(CC(O)CO)OCC(O)CO
InChIInChI=1S/C33H64O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-43-33(20-27(39)22-35)32(19-26(38)21-34,44-25-28(40)23-36)31(42)30(41)29(24-37)45-33/h9-10,26-31,34-42H,2-8,11-25H2,1H3/b10-9-/t26?,27?,28?,29-,30-,31+,32-,33?/m1/s1
InChIKeyHYQMGSSEUNTDLK-XGMVJEFISA-N
MW652.86 g/mol
LogP1.44
Rot. Bonds28

About (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol

(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol (PubChem CID 68636934) has the molecular formula C33H64O12 and a molecular weight of 652.86 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
PubChem CID68636934
Molecular FormulaC33H64O12
Molecular Weight652.86 g/mol
Exact Mass652.44
IUPAC Name(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC1(CC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(CC(O)CO)OCC(O)CO
InChIInChI=1S/C33H64O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-43-33(20-27(39)22-35)32(19-26(38)21-34,44-25-28(40)23-36)31(42)30(41)29(24-37)45-33/h9-10,26-31,34-42H,2-8,11-25H2,1H3/b10-9-/t26?,27?,28?,29-,30-,31+,32-,33?/m1/s1
InChIKeyHYQMGSSEUNTDLK-XGMVJEFISA-N
XLogP1.44
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.86
LogP ≤ 51.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol with MolForge

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Related Compounds

(3R,4S,5S,6R)-2-(2,3-dihydroxypropoxy)-2-dodecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68636093
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[3-(2-decoxyethoxy)-2-hydroxypropyl]-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-(12-fluorododecoxy)-6-(hydroxymethyl)-2-(2-hydroxypropyl)oxane-3,4,5-triol
CID 150728949
(2S,3S,4R,5R)-2-hexoxy-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 139696079
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol (CID 68636934) is (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol is CCCCCCCC/C=C\CCCCCCCCOC1(CC(O)CO)O[C@H](CO)[C@@H](O)[C@H](O)[C@@]1(CC(O)CO)OCC(O)CO.
What is the InChIKey of (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol?
The InChIKey is HYQMGSSEUNTDLK-XGMVJEFISA-N. The full InChI is InChI=1S/C33H64O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-43-33(20-27(39)22-35)32(19-26(38)21-34,44-25-28(40)23-36)31(42)30(41)29(24-37)45-33/h9-10,26-31,34-42H,2-8,11-25H2,1H3/b10-9-/t26?,27?,28?,29-,30-,31+,32-,33?/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol?
(2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol has a molecular weight of 652.86 g/mol, XLogP of 1.44, 28 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(2,3-dihydroxypropoxy)-5,6-bis(2,3-dihydroxypropyl)-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4-diol is sourced from PubChem (CID 68636934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).