(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid

C26H40O10 — CID 118708429

IUPAC(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
SMILESC=CC(C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)(C=C)CC/C=C(/C)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O10/c1-7-25(5,13-9-11-16(3)22(30)31)35-21-18(15-27)34-24(20(29)19(21)28)36-26(6,8-2)14-10-12-17(4)23(32)33/h7-8,11-12,18-21,24,27-29H,1-2,9-10,13-15H2,3-6H3,(H,30,31)(H,32,33)/b16-11-,17-12+/t18-,19-,20-,21-,24+,25?,26?/m1/s1
InChIKeyPHLITPIYZXETJD-HPOVUDDASA-N
MW512.60 g/mol
LogP2.34
Rot. Bonds15

About (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid

(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (PubChem CID 118708429) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
PubChem CID118708429
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
SMILESC=CC(C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)(C=C)CC/C=C(/C)C(=O)O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O10/c1-7-25(5,13-9-11-16(3)22(30)31)35-21-18(15-27)34-24(20(29)19(21)28)36-26(6,8-2)14-10-12-17(4)23(32)33/h7-8,11-12,18-21,24,27-29H,1-2,9-10,13-15H2,3-6H3,(H,30,31)(H,32,33)/b16-11-,17-12+/t18-,19-,20-,21-,24+,25?,26?/m1/s1
InChIKeyPHLITPIYZXETJD-HPOVUDDASA-N
XLogP2.34
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The IUPAC name of (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (CID 118708429) is (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.
What is the SMILES notation for (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The canonical SMILES for (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid is C=CC(C)(CC/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)(C=C)CC/C=C(/C)C(=O)O)[C@H](O)[C@H]1O.
What is the InChIKey of (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The InChIKey is PHLITPIYZXETJD-HPOVUDDASA-N. The full InChI is InChI=1S/C26H40O10/c1-7-25(5,13-9-11-16(3)22(30)31)35-21-18(15-27)34-24(20(29)19(21)28)36-26(6,8-2)14-10-12-17(4)23(32)33/h7-8,11-12,18-21,24,27-29H,1-2,9-10,13-15H2,3-6H3,(H,30,31)(H,32,33)/b16-11-,17-12+/t18-,19-,20-,21-,24+,25?,26?/m1/s1.
What are the key properties of (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
(2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid has a molecular weight of 512.60 g/mol, XLogP of 2.34, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2R,3S,4R,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid is sourced from PubChem (CID 118708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).