2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C30H56O11 — CID 89476011

IUPAC2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCC/C=C/CCCCCCC(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H56O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)38-30-28(26(36)24(34)22(19-32)40-30)41-29-27(37)25(35)23(33)21(18-31)39-29/h10-11,20-37H,3-9,12-19H2,1-2H3/b11-10+
InChIKeySHFDSWZYFDKOHU-ZHACJKMWSA-N
MW592.77 g/mol
LogP1.66
Rot. Bonds20

About 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89476011) has the molecular formula C30H56O11 and a molecular weight of 592.77 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89476011
Molecular FormulaC30H56O11
Molecular Weight592.77 g/mol
Exact Mass592.38
IUPAC Name2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCC/C=C/CCCCCCC(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C30H56O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)38-30-28(26(36)24(34)22(19-32)40-30)41-29-27(37)25(35)23(33)21(18-31)39-29/h10-11,20-37H,3-9,12-19H2,1-2H3/b11-10+
InChIKeySHFDSWZYFDKOHU-ZHACJKMWSA-N
XLogP1.66
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 51.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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

(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 129143698
(E)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 101492345
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46191465
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-nonan-2-yloxyoxane-3,4,5-triol
CID 20813434
(3R,4S,5S,6R)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54138308
(5S)-2-decan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889384
(Z)-20-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(dimethylamino)henicos-12-en-4-one
CID 157181504
(Z)-17-[6-(acetyloxymethyl)-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoic acid
CID 170458304
2-[[(Z)-17-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 118112366
2-[[(Z)-17-[(3R,4S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoyl]amino]ethyl-trimethylazanium
CID 53492693
(9Z,12Z)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-9,12-dienoic acid
CID 177427736

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89476011) is 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCC/C=C/CCCCCCC(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SHFDSWZYFDKOHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H56O11/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)38-30-28(26(36)24(34)22(19-32)40-30)41-29-27(37)25(35)23(33)21(18-31)39-29/h10-11,20-37H,3-9,12-19H2,1-2H3/b11-10+.
What are the key properties of 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 592.77 g/mol, XLogP of 1.66, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-octadec-9-en-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89476011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).