(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid

C24H42O7 — CID 101105916

IUPAC(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1
InChIKeyUJWQBQZVFWQUPX-WOIPLQSNSA-N
MW442.59 g/mol
LogP3.71
Rot. Bonds17

About (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid (PubChem CID 101105916) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
PubChem CID101105916
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1
InChIKeyUJWQBQZVFWQUPX-WOIPLQSNSA-N
XLogP3.71
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-carboxy-4,5-dihydroxy-6-octadecoxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71472109
(3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxane-2-carboxylate
CID 102328386
6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138196482
6-[2-[(Z)-docos-13-enoyl]oxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138200534
6-[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138141024
6-[3-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138204976
6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138158973
6-[2-hexacosanoyloxy-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138270126
6-[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138132276
3,4,5-trihydroxy-6-[2-[(Z)-icos-11-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]oxane-2-carboxylic acid
CID 138217344

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid (CID 101105916) is (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid?
The InChIKey is UJWQBQZVFWQUPX-WOIPLQSNSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-24-21(27)19(25)20(26)22(31-24)23(28)29/h6-7,9-10,19-22,24-27H,2-5,8,11-18H2,1H3,(H,28,29)/b7-6-,10-9-/t19-,20-,21+,22-,24+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid has a molecular weight of 442.59 g/mol, XLogP of 3.71, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(9Z,12Z)-octadeca-9,12-dienoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 101105916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).