(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid

C17H28O7 — CID 51693959

IUPAC(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCO[C@@H]1O[C@H](OC)[C@](O)(CC/C=C(\C)CC/C=C(\C)C(=O)O)[C@@H]1O
InChIInChI=1S/C17H28O7/c1-11(7-5-9-12(2)14(19)20)8-6-10-17(21)13(18)15(22-3)24-16(17)23-4/h8-9,13,15-16,18,21H,5-7,10H2,1-4H3,(H,19,20)/b11-8+,12-9+/t13-,15-,16+,17+/m1/s1
InChIKeyUZEPTXOLRZFMEM-HCUNKLDASA-N
MW344.40 g/mol
LogP1.59
Rot. Bonds9

About (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid

(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid (PubChem CID 51693959) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
PubChem CID51693959
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid
SMILESCO[C@@H]1O[C@H](OC)[C@](O)(CC/C=C(\C)CC/C=C(\C)C(=O)O)[C@@H]1O
InChIInChI=1S/C17H28O7/c1-11(7-5-9-12(2)14(19)20)8-6-10-17(21)13(18)15(22-3)24-16(17)23-4/h8-9,13,15-16,18,21H,5-7,10H2,1-4H3,(H,19,20)/b11-8+,12-9+/t13-,15-,16+,17+/m1/s1
InChIKeyUZEPTXOLRZFMEM-HCUNKLDASA-N
XLogP1.59
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Urceolide
CID 71694462
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 155518504
(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoic acid
CID 23902356
Glucosyl 6-hydroxy-2,6-dimethyl-2E,7-octadienoate
CID 131751869
(1R,4R,7S,11E,15R,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
CID 137656629
(6S)-trans-2,6-dimethyl-6-O-beta-quinovosyl-2,7-menthiafolic acid
CID 10314561
(6R)-trans-2,6-dimethyl-6-O-beta-D-quinovosyl-2,7-menthiafolic acid
CID 10640163
Kankanoside E
CID 11653163
(E,6S)-2,6-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoic acid
CID 16755538
(1R,4R,7S,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.14,7]tetracos-11-en-10-one
CID 172013424
(2E,6E)-9-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)-2,6-dimethylnona-2,6-dienoic acid
CID 45360017
(1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1,]tetracos-11-en-10-one
CID 139600251

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The IUPAC name of (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid (CID 51693959) is (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid.
What is the SMILES notation for (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The canonical SMILES for (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid is CO[C@@H]1O[C@H](OC)[C@](O)(CC/C=C(\C)CC/C=C(\C)C(=O)O)[C@@H]1O.
What is the InChIKey of (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
The InChIKey is UZEPTXOLRZFMEM-HCUNKLDASA-N. The full InChI is InChI=1S/C17H28O7/c1-11(7-5-9-12(2)14(19)20)8-6-10-17(21)13(18)15(22-3)24-16(17)23-4/h8-9,13,15-16,18,21H,5-7,10H2,1-4H3,(H,19,20)/b11-8+,12-9+/t13-,15-,16+,17+/m1/s1.
What are the key properties of (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid?
(2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid has a molecular weight of 344.40 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-9-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]-2,6-dimethylnona-2,6-dienoic acid is sourced from PubChem (CID 51693959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).