2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate

C36H56O12 — CID 6437071

IUPAC2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate
SMILESC=CC(C)(C)OCC1O[C@H](OC2C3=C(C(C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18?,19-,22-,23+,26?,27+,29-,30-,31-,32?,33+,34-,36+/m1/s1
InChIKeyKXTYBXCEQOANSX-ZCVKLIFWSA-N
MW680.83 g/mol
LogP2.61
Rot. Bonds12

About 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate

2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate (PubChem CID 6437071) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate.

Molecular Properties

Compound Name2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate
PubChem CID6437071
Molecular FormulaC36H56O12
Molecular Weight680.83 g/mol
Exact Mass680.38
IUPAC Name2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate
SMILESC=CC(C)(C)OCC1O[C@H](OC2C3=C(C(C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
InChIInChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18?,19-,22-,23+,26?,27+,29-,30-,31-,32?,33+,34-,36+/m1/s1
InChIKeyKXTYBXCEQOANSX-ZCVKLIFWSA-N
XLogP2.61
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate?
The IUPAC name of 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate (CID 6437071) is 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate.
What is the SMILES notation for 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate?
The canonical SMILES for 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate is C=CC(C)(C)OCC1O[C@H](OC2C3=C(C(C)COC(C)=O)C[C@H](O)[C@]3(C)/C=C3/[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O.
What is the InChIKey of 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate?
The InChIKey is KXTYBXCEQOANSX-ZCVKLIFWSA-N. The full InChI is InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18?,19-,22-,23+,26?,27+,29-,30-,31-,32?,33+,34-,36+/m1/s1.
What are the key properties of 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate?
2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate has a molecular weight of 680.83 g/mol, XLogP of 2.61, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3R,4S,9R,10R,11S,14S)-8-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl acetate is sourced from PubChem (CID 6437071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).