[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 91305733

About [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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

[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 91305733) has the molecular formula C36H56O12 and a molecular weight of 680.83 g/mol. Its IUPAC name is [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 Name: [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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: 91305733
• Molecular Formula: C36H56O12
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.38
• IUPAC Name: [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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
• SMILES: C=CC(C)(C)OCC1O[C@H](O[C@@H]2C3=C([C@H](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(O)C(OC(C)=O)C1O
• InChI: 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/t18-,19-,22-,23+,26?,27+,29-,30?,31?,32-,33?,34-,36+/m1/s1
• InChIKey: KXTYBXCEQOANSX-XPGMKSCJSA-N
• XLogP: 2.61
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 91305733) is [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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](O[C@@H]2C3=C([C@H](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(O)C(OC(C)=O)C1O.

What is the InChIKey of [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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-XPGMKSCJSA-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/t18-,19-,22-,23+,26?,27+,29-,30?,31?,32-,33?,34-,36+/m1/s1.

What are the key properties of [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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?

[(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 [(2S)-2-[(3R,4S,8R,9R,10R,11S,14S)-8-[(2S)-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 91305733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).