[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate

C26H38O12 — CID 25068248

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)[C@H](CC=C(C)C)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O12/c1-14(2)9-10-21(34-17(5)28)15(3)11-12-32-26-25(37-20(8)31)24(36-19(7)30)23(35-18(6)29)22(38-26)13-33-16(4)27/h9,11,21-26H,10,12-13H2,1-8H3/b15-11+/t21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyDPZUHXLOXSLJRB-ZEYVAANLSA-N
MW542.58 g/mol
LogP2.32
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate (PubChem CID 25068248) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
PubChem CID25068248
Molecular FormulaC26H38O12
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)[C@H](CC=C(C)C)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H38O12/c1-14(2)9-10-21(34-17(5)28)15(3)11-12-32-26-25(37-20(8)31)24(36-19(7)30)23(35-18(6)29)22(38-26)13-33-16(4)27/h9,11,21-26H,10,12-13H2,1-8H3/b15-11+/t21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyDPZUHXLOXSLJRB-ZEYVAANLSA-N
XLogP2.32
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

Cupacinoside
CID 52951499
6'-de-O-acetylcupacinoside
CID 52951500
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 145961198
[(2R,3R,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10257978
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-3-yl] acetate
CID 14807523
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(7-methyl-3-methylideneoct-6-enoxy)oxan-2-yl]methyl acetate
CID 14807527
[(2R,3R,4R,5R,6R)-3-acetyloxy-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-2-yl]methyl acetate
CID 10898006
[(2R,3S,4S,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-[(E)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-2-yl]methyl acetate
CID 14807525
[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate
CID 21574491
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
CID 21574492
[(2S,3S,4R,5R,6R)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]oxan-4-yl] acetate
CID 21574493
(2E,6E)-3,7-dimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,6-dienoic acid
CID 49788112

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate (CID 25068248) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC/C=C(\C)[C@H](CC=C(C)C)OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
The InChIKey is DPZUHXLOXSLJRB-ZEYVAANLSA-N. The full InChI is InChI=1S/C26H38O12/c1-14(2)9-10-21(34-17(5)28)15(3)11-12-32-26-25(37-20(8)31)24(36-19(7)30)23(35-18(6)29)22(38-26)13-33-16(4)27/h9,11,21-26H,10,12-13H2,1-8H3/b15-11+/t21-,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate has a molecular weight of 542.58 g/mol, XLogP of 2.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2E,4S)-4-acetyloxy-3,7-dimethylocta-2,6-dienoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 25068248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).