[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate

C25H42O9 — CID 162931500

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC[C@H](C)CO)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H42O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,12,17,20-24,26,29-30H,1,8-11,13-15H2,2-6H3/b16-12+/t17-,20+,21+,22-,23+,24-,25+/m0/s1
InChIKeyHSLJXOGNOJMDIV-OEISXWRRSA-N
MW486.60 g/mol
LogP2.41
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162931500) has the molecular formula C25H42O9 and a molecular weight of 486.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID162931500
Molecular FormulaC25H42O9
Molecular Weight486.60 g/mol
Exact Mass486.28
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@](C)(CC/C=C(\C)CCC[C@H](C)CO)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C25H42O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,12,17,20-24,26,29-30H,1,8-11,13-15H2,2-6H3/b16-12+/t17-,20+,21+,22-,23+,24-,25+/m0/s1
InChIKeyHSLJXOGNOJMDIV-OEISXWRRSA-N
XLogP2.41
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate (CID 162931500) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate is C=C[C@](C)(CC/C=C(\C)CCC[C@H](C)CO)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,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HSLJXOGNOJMDIV-OEISXWRRSA-N. The full InChI is InChI=1S/C25H42O9/c1-7-25(6,13-9-12-16(2)10-8-11-17(3)14-26)34-24-23(32-19(5)28)22(30)21(29)20(33-24)15-31-18(4)27/h7,12,17,20-24,26,29-30H,1,8-11,13-15H2,2-6H3/b16-12+/t17-,20+,21+,22-,23+,24-,25+/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 486.60 g/mol, XLogP of 2.41, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-[(3S,6E,11S)-12-hydroxy-3,7,11-trimethyldodeca-1,6-dien-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162931500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).