(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid

C21H34O8 — CID 154699765

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1
InChIKeyLJYACKYHFNLLNS-XNBWETQDSA-N
MW414.50 g/mol
LogP1.29
Rot. Bonds11

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid (PubChem CID 154699765) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
PubChem CID154699765
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid
SMILESC/C(=C\CO)CC/C=C(\C)CC/C=C(\C)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1
InChIKeyLJYACKYHFNLLNS-XNBWETQDSA-N
XLogP1.29
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid (CID 154699765) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid is C/C(=C\CO)CC/C=C(\C)CC/C=C(\C)COC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
The InChIKey is LJYACKYHFNLLNS-XNBWETQDSA-N. The full InChI is InChI=1S/C21H34O8/c1-13(6-4-8-14(2)10-11-22)7-5-9-15(3)12-28-21-18(25)16(23)17(24)19(29-21)20(26)27/h6,9-10,16-19,21-25H,4-5,7-8,11-12H2,1-3H3,(H,26,27)/b13-6+,14-10+,15-9+/t16-,17-,18+,19-,21?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 1.29, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(2E,6E,10E)-12-hydroxy-2,6,10-trimethyldodeca-2,6,10-trienoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 154699765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).