[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

C45H60O16 — CID 6444402

IUPAC[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILESC/C=C/C=C/C=C/C(=O)OCC1OC(OC2C(CO)OC3(OCc4cc(O)cc(O)c43)C(O)C2OC(=O)/C=C/C=C/CC(O)/C(C)=C/C=C/CCC(C)CC)C(O)C(O)C1O
InChIInChI=1S/C45H60O16/c1-5-7-8-9-15-20-35(50)56-26-34-38(52)39(53)40(54)44(58-34)60-41-33(24-46)61-45(37-29(25-57-45)22-30(47)23-32(37)49)43(55)42(41)59-36(51)21-16-11-14-19-31(48)28(4)18-13-10-12-17-27(3)6-2/h5,7-11,13-16,18,20-23,27,31,33-34,38-44,46-49,52-55H,6,12,17,19,24-26H2,1-4H3/b7-5+,9-8+,13-10+,14-11+,20-15+,21-16+,28-18+
InChIKeyITBLPDDJTHGYAL-QBRWPTABSA-N
MW856.96 g/mol
LogP3.06
Rot. Bonds19

About [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate (PubChem CID 6444402) has the molecular formula C45H60O16 and a molecular weight of 856.96 g/mol. Its IUPAC name is [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate.

Molecular Properties

Compound Name[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
PubChem CID6444402
Molecular FormulaC45H60O16
Molecular Weight856.96 g/mol
Exact Mass856.39
IUPAC Name[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
SMILESC/C=C/C=C/C=C/C(=O)OCC1OC(OC2C(CO)OC3(OCc4cc(O)cc(O)c43)C(O)C2OC(=O)/C=C/C=C/CC(O)/C(C)=C/C=C/CCC(C)CC)C(O)C(O)C1O
InChIInChI=1S/C45H60O16/c1-5-7-8-9-15-20-35(50)56-26-34-38(52)39(53)40(54)44(58-34)60-41-33(24-46)61-45(37-29(25-57-45)22-30(47)23-32(37)49)43(55)42(41)59-36(51)21-16-11-14-19-31(48)28(4)18-13-10-12-17-27(3)6-2/h5,7-11,13-16,18,20-23,27,31,33-34,38-44,46-49,52-55H,6,12,17,19,24-26H2,1-4H3/b7-5+,9-8+,13-10+,14-11+,20-15+,21-16+,28-18+
InChIKeyITBLPDDJTHGYAL-QBRWPTABSA-N
XLogP3.06
TPSA251.36 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.96
LogP ≤ 53.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The IUPAC name of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate (CID 6444402) is [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate.
What is the SMILES notation for [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The canonical SMILES for [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate is C/C=C/C=C/C=C/C(=O)OCC1OC(OC2C(CO)OC3(OCc4cc(O)cc(O)c43)C(O)C2OC(=O)/C=C/C=C/CC(O)/C(C)=C/C=C/CCC(C)CC)C(O)C(O)C1O.
What is the InChIKey of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
The InChIKey is ITBLPDDJTHGYAL-QBRWPTABSA-N. The full InChI is InChI=1S/C45H60O16/c1-5-7-8-9-15-20-35(50)56-26-34-38(52)39(53)40(54)44(58-34)60-41-33(24-46)61-45(37-29(25-57-45)22-30(47)23-32(37)49)43(55)42(41)59-36(51)21-16-11-14-19-31(48)28(4)18-13-10-12-17-27(3)6-2/h5,7-11,13-16,18,20-23,27,31,33-34,38-44,46-49,52-55H,6,12,17,19,24-26H2,1-4H3/b7-5+,9-8+,13-10+,14-11+,20-15+,21-16+,28-18+.
What are the key properties of [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate?
[3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate has a molecular weight of 856.96 g/mol, XLogP of 3.06, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3',4,6-trihydroxy-6'-(hydroxymethyl)-5'-[3,4,5-trihydroxy-6-[[(2E,4E,6E)-octa-2,4,6-trienoyl]oxymethyl]oxan-2-yl]oxyspiro[1H-2-benzofuran-3,2'-oxane]-4'-yl] (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate is sourced from PubChem (CID 6444402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).