[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate

C32H52O12 — CID 135223925

About [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate (PubChem CID 135223925) has the molecular formula C32H52O12 and a molecular weight of 628.76 g/mol. Its IUPAC name is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate
• PubChem CID: 135223925
• Molecular Formula: C32H52O12
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.35
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate
• SMILES: C=C1CC[C@@H]2[C@@H](C)C(CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@]32C)C1
• InChI: InChI=1S/C32H52O12/c1-15-6-8-18-16(2)17(12-15)7-9-21-31(18,3)10-5-11-32(21,4)30(40)44-29-27(25(38)23(36)20(14-34)42-29)43-28-26(39)24(37)22(35)19(13-33)41-28/h16-29,33-39H,1,5-14H2,2-4H3/t16-,17?,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,31-,32+/m0/s1
• InChIKey: DXIRYXQYYWIBBY-OTLHZZFWSA-N
• XLogP: 0.37
• TPSA: 195.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
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 [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate?

The IUPAC name of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate (CID 135223925) is [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate.

What is the SMILES notation for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate?

The canonical SMILES for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate is C=C1CC[C@@H]2[C@@H](C)C(CCC3[C@](C)(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)CCC[C@]32C)C1.

What is the InChIKey of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate?

The InChIKey is DXIRYXQYYWIBBY-OTLHZZFWSA-N. The full InChI is InChI=1S/C32H52O12/c1-15-6-8-18-16(2)17(12-15)7-9-21-31(18,3)10-5-11-32(21,4)30(40)44-29-27(25(38)23(36)20(14-34)42-29)43-28-26(39)24(37)22(35)19(13-33)41-28/h16-29,33-39H,1,5-14H2,2-4H3/t16-,17?,18+,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,31-,32+/m0/s1.

What are the key properties of [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate?

[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate has a molecular weight of 628.76 g/mol, XLogP of 0.37, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate is sourced from PubChem (CID 135223925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).