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

C45H86O8 — CID 175541894

IUPAC(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-38-40(39-52-45-44(49)43(48)42(47)41(37-46)53-45)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-49H,3-16,21-39H2,1-2H3/b19-17-,20-18-/t40?,41-,42+,43+,44-,45-/m1/s1
InChIKeyRWCDMMILUSDHCB-OTKWJKSESA-N
MW755.17 g/mol
LogP10.28
Rot. Bonds39

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

(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175541894) has the molecular formula C45H86O8 and a molecular weight of 755.17 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175541894
Molecular FormulaC45H86O8
Molecular Weight755.17 g/mol
Exact Mass754.63
IUPAC Name(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C45H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-38-40(39-52-45-44(49)43(48)42(47)41(37-46)53-45)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-49H,3-16,21-39H2,1-2H3/b19-17-,20-18-/t40?,41-,42+,43+,44-,45-/m1/s1
InChIKeyRWCDMMILUSDHCB-OTKWJKSESA-N
XLogP10.28
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.17
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
[1-[(Z)-octacos-17-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
CID 164501076
[1-octoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 164500655
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
[1-hexadecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 164509113
[1-tricosoxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-nonadec-9-enoate
CID 164503017
[1-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octanoate
CID 164505221
[1-tricosoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 164507752
[1-[(Z)-nonadec-9-enoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 164505746
[1-docosoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
CID 164507810
[1-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
CID 164500875

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175541894) is (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCC/C=C\CCCCCCCCOCC(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RWCDMMILUSDHCB-OTKWJKSESA-N. The full InChI is InChI=1S/C45H86O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50-38-40(39-52-45-44(49)43(48)42(47)41(37-46)53-45)51-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40-49H,3-16,21-39H2,1-2H3/b19-17-,20-18-/t40?,41-,42+,43+,44-,45-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 755.17 g/mol, XLogP of 10.28, 39 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175541894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).