[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate

C31H46O13 — CID 162866311

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@@](C)(O)C[C@@H](/C=C(\C)CC/C=C(/C)COC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H46O13/c1-10-31(9,37)15-25(14-18(2)12-11-13-19(3)16-38-20(4)32)43-30-29(42-24(8)36)28(41-23(7)35)27(40-22(6)34)26(44-30)17-39-21(5)33/h10,13-14,25-30,37H,1,11-12,15-17H2,2-9H3/b18-14+,19-13-/t25-,26-,27-,28+,29-,30-,31-/m1/s1
InChIKeyMBSNUDWGRQUHLH-LFKUIPEYSA-N
MW626.70 g/mol
LogP3.02
Rot. Bonds16

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162866311) has the molecular formula C31H46O13 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate
PubChem CID162866311
Molecular FormulaC31H46O13
Molecular Weight626.70 g/mol
Exact Mass626.29
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate
SMILESC=C[C@@](C)(O)C[C@@H](/C=C(\C)CC/C=C(/C)COC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C31H46O13/c1-10-31(9,37)15-25(14-18(2)12-11-13-19(3)16-38-20(4)32)43-30-29(42-24(8)36)28(41-23(7)35)27(40-22(6)34)26(44-30)17-39-21(5)33/h10,13-14,25-30,37H,1,11-12,15-17H2,2-9H3/b18-14+,19-13-/t25-,26-,27-,28+,29-,30-,31-/m1/s1
InChIKeyMBSNUDWGRQUHLH-LFKUIPEYSA-N
XLogP3.02
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2Z,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]oxan-2-yl]methyl acetate
CID 163188886
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 102415725
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
[4,5-diacetyloxy-6-(2-hydroxy-2,6-dimethyl-10-methylidenedodeca-6,11-dien-3-yl)oxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162925517
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(1-hydroxybut-3-en-2-yloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 67641245
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(1-chlorobut-3-enoxy)oxan-2-yl]methyl acetate
CID 174244171
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(3S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 122548443
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 7430079
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate (CID 162866311) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate is C=C[C@@](C)(O)C[C@@H](/C=C(\C)CC/C=C(/C)COC(C)=O)O[C@@H]1O[C@H](COC(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-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is MBSNUDWGRQUHLH-LFKUIPEYSA-N. The full InChI is InChI=1S/C31H46O13/c1-10-31(9,37)15-25(14-18(2)12-11-13-19(3)16-38-20(4)32)43-30-29(42-24(8)36)28(41-23(7)35)27(40-22(6)34)26(44-30)17-39-21(5)33/h10,13-14,25-30,37H,1,11-12,15-17H2,2-9H3/b18-14+,19-13-/t25-,26-,27-,28+,29-,30-,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 626.70 g/mol, XLogP of 3.02, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3S,5S,6E,10Z)-12-acetyloxy-3-hydroxy-3,7,11-trimethyldodeca-1,6,10-trien-5-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162866311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).