2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol

C33H54O11 — CID 162947662

About 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol

2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol (PubChem CID 162947662) has the molecular formula C33H54O11 and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol
• PubChem CID: 162947662
• Molecular Formula: C33H54O11
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.37
• IUPAC Name: 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol
• SMILES: COCC1OC(OC2C3=C(C(C)C)CC[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)C(O)C(O)C1O[C@@](C)(CO)[C@H]1CO1
• InChI: InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/t18-,20+,22?,23-,25-,26?,27?,28?,29?,30?,31-,32+,33+/m1/s1
• InChIKey: ZLOOJZZIGCIITD-YDYBJZFVSA-N
• XLogP: 1.48
• TPSA: 159.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol?

The IUPAC name of 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol (CID 162947662) is 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol.

What is the SMILES notation for 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol?

The canonical SMILES for 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol is COCC1OC(OC2C3=C(C(C)C)CC[C@]3(C)C=C3[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)C(O)C(O)C1O[C@@](C)(CO)[C@H]1CO1.

What is the InChIKey of 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol?

The InChIKey is ZLOOJZZIGCIITD-YDYBJZFVSA-N. The full InChI is InChI=1S/C33H54O11/c1-17(2)19-8-10-31(4)12-21-20(9-11-33(21,38)16-40-7)18(3)25(35)29(24(19)31)43-30-27(37)26(36)28(22(42-30)13-39-6)44-32(5,15-34)23-14-41-23/h12,17-18,20,22-23,25-30,34-38H,8-11,13-16H2,1-7H3/t18-,20+,22?,23-,25-,26?,27?,28?,29?,30?,31-,32+,33+/m1/s1.

What are the key properties of 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol?

2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol has a molecular weight of 626.78 g/mol, XLogP of 1.48, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R,9R,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-5-[(2S)-1-hydroxy-2-[(2R)-oxiran-2-yl]propan-2-yl]oxy-6-(methoxymethyl)oxane-3,4-diol is sourced from PubChem (CID 162947662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).