[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate

C25H40O9 — CID 163045854

IUPAC[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H40O9/c1-8-25(7,30)11-9-10-16(4)13-19(12-15(2)3)33-24-23(32-18(6)27)22(29)21(28)20(34-24)14-31-17(5)26/h8,10,12,19-24,28-30H,1,9,11,13-14H2,2-7H3/b16-10+/t19-,20-,21-,22+,23-,24-,25+/m1/s1
InChIKeyAJDDTHHUOKHMSJ-BXKANJGYSA-N
MW484.59 g/mol
LogP2.33
Rot. Bonds12

About [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163045854) has the molecular formula C25H40O9 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163045854
Molecular FormulaC25H40O9
Molecular Weight484.59 g/mol
Exact Mass484.27
IUPAC Name[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H40O9/c1-8-25(7,30)11-9-10-16(4)13-19(12-15(2)3)33-24-23(32-18(6)27)22(29)21(28)20(34-24)14-31-17(5)26/h8,10,12,19-24,28-30H,1,9,11,13-14H2,2-7H3/b16-10+/t19-,20-,21-,22+,23-,24-,25+/m1/s1
InChIKeyAJDDTHHUOKHMSJ-BXKANJGYSA-N
XLogP2.33
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate (CID 163045854) is [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate is C=C[C@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is AJDDTHHUOKHMSJ-BXKANJGYSA-N. The full InChI is InChI=1S/C25H40O9/c1-8-25(7,30)11-9-10-16(4)13-19(12-15(2)3)33-24-23(32-18(6)27)22(29)21(28)20(34-24)14-31-17(5)26/h8,10,12,19-24,28-30H,1,9,11,13-14H2,2-7H3/b16-10+/t19-,20-,21-,22+,23-,24-,25+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 484.59 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(4S,6E,10R)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163045854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).