(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid

C30H56O14 — CID 154734500

IUPAC(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H34O3.C12H22O11/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-11,13-20H,1-3H2/b12-9-;/t17-;4-,5-,6-,7-,8+,9-,10+,11-,12+/m11/s1
InChIKeyLPKCXVNQSLOBNG-UMKDTDECSA-N
MW640.76 g/mol
LogP-0.32
Rot. Bonds20

About (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid (PubChem CID 154734500) has the molecular formula C30H56O14 and a molecular weight of 640.76 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
PubChem CID154734500
Molecular FormulaC30H56O14
Molecular Weight640.76 g/mol
Exact Mass640.37
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H34O3.C12H22O11/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-11,13-20H,1-3H2/b12-9-;/t17-;4-,5-,6-,7-,8+,9-,10+,11-,12+/m11/s1
InChIKeyLPKCXVNQSLOBNG-UMKDTDECSA-N
XLogP-0.32
TPSA247.06 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 5-0.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid (CID 154734500) is (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is LPKCXVNQSLOBNG-UMKDTDECSA-N. The full InChI is InChI=1S/C18H34O3.C12H22O11/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4-11,13-20H,1-3H2/b12-9-;/t17-;4-,5-,6-,7-,8+,9-,10+,11-,12+/m11/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid?
(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 640.76 g/mol, XLogP of -0.32, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(Z,12R)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 154734500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).