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

C26H40O9 — CID 118708459

IUPAC(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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](C)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40O9/c1-8-25(6,14-10-12-16(3)22(29)30)34-21-18(5)33-24(20(28)19(21)27)35-26(7,9-2)15-11-13-17(4)23(31)32/h8-9,12-13,18-21,24,27-28H,1-2,10-11,14-15H2,3-7H3,(H,29,30)(H,31,32)/b16-12+,17-13+/t18-,19-,20+,21-,24-,25?,26?/m0/s1
InChIKeySJWYHZLOBXFSAN-UZMJDOMCSA-N
MW496.60 g/mol
LogP3.37
Rot. Bonds14

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

(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (PubChem CID 118708459) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.

Molecular Properties

Compound Name(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid
PubChem CID118708459
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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](C)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40O9/c1-8-25(6,14-10-12-16(3)22(29)30)34-21-18(5)33-24(20(28)19(21)27)35-26(7,9-2)15-11-13-17(4)23(31)32/h8-9,12-13,18-21,24,27-28H,1-2,10-11,14-15H2,3-7H3,(H,29,30)(H,31,32)/b16-12+,17-13+/t18-,19-,20+,21-,24-,25?,26?/m0/s1
InChIKeySJWYHZLOBXFSAN-UZMJDOMCSA-N
XLogP3.37
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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 (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The IUPAC name of (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid (CID 118708459) is (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid.
What is the SMILES notation for (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The canonical SMILES for (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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](C)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
The InChIKey is SJWYHZLOBXFSAN-UZMJDOMCSA-N. The full InChI is InChI=1S/C26H40O9/c1-8-25(6,14-10-12-16(3)22(29)30)34-21-18(5)33-24(20(28)19(21)27)35-26(7,9-2)15-11-13-17(4)23(31)32/h8-9,12-13,18-21,24,27-28H,1-2,10-11,14-15H2,3-7H3,(H,29,30)(H,31,32)/b16-12+,17-13+/t18-,19-,20+,21-,24-,25?,26?/m0/s1.
What are the key properties of (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid?
(2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid has a molecular weight of 496.60 g/mol, XLogP of 3.37, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(2S,3R,4S,5R,6S)-6-[(6E)-7-carboxy-3-methylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-2,6-dimethylocta-2,7-dienoic acid is sourced from PubChem (CID 118708459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).