[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C41H58O20 — CID 23955887

IUPAC[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(CO)OC(OC2OC=CC3(O)C(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5C(C)CCC45)C4OC4(C)C23)C(O)C1O
InChIInChI=1S/C41H58O20/c1-6-39(4,51)11-7-8-18(3)33(49)57-29-22(15-43)56-37(28(48)26(29)46)60-38-30-40(5)31(61-40)32(41(30,52)12-13-53-38)58-34(50)20-16-54-35(23-17(2)9-10-19(20)23)59-36-27(47)25(45)24(44)21(14-42)55-36/h6,8,12-13,16-17,19,21-32,35-38,42-48,51-52H,1,7,9-11,14-15H2,2-5H3/b18-8+
InChIKeyDCTJILLVISDQOL-QGMBQPNBSA-N
MW870.89 g/mol
LogP-1.96
Rot. Bonds14

About [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 23955887) has the molecular formula C41H58O20 and a molecular weight of 870.89 g/mol. Its IUPAC name is [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Name[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID23955887
Molecular FormulaC41H58O20
Molecular Weight870.89 g/mol
Exact Mass870.35
IUPAC Name[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC1C(CO)OC(OC2OC=CC3(O)C(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5C(C)CCC45)C4OC4(C)C23)C(O)C1O
InChIInChI=1S/C41H58O20/c1-6-39(4,51)11-7-8-18(3)33(49)57-29-22(15-43)56-37(28(48)26(29)46)60-38-30-40(5)31(61-40)32(41(30,52)12-13-53-38)58-34(50)20-16-54-35(23-17(2)9-10-19(20)23)59-36-27(47)25(45)24(44)21(14-42)55-36/h6,8,12-13,16-17,19,21-32,35-38,42-48,51-52H,1,7,9-11,14-15H2,2-5H3/b18-8+
InChIKeyDCTJILLVISDQOL-QGMBQPNBSA-N
XLogP-1.96
TPSA302.58 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.89
LogP ≤ 5-1.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

[6-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 74105475
[(1S,2R,4S,5R,6S,10S)-6-hydroxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 23757047
methyl 6-(8-hydroxy-2,6-dimethylocta-2,6-dienoyl)oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162857628
(1S,4aS,7R,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 129416153
(1S,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 100929403
(1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 51399570
[(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 163090281
methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163046495
methyl 7-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163082426
methyl (1R,3R,4aR,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 131706305
methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
CID 138107798
(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 58668137

Frequently Asked Questions

What is the IUPAC name of [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 23955887) is [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is C=CC(C)(O)CC/C=C(\C)C(=O)OC1C(CO)OC(OC2OC=CC3(O)C(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C5C(C)CCC45)C4OC4(C)C23)C(O)C1O.
What is the InChIKey of [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is DCTJILLVISDQOL-QGMBQPNBSA-N. The full InChI is InChI=1S/C41H58O20/c1-6-39(4,51)11-7-8-18(3)33(49)57-29-22(15-43)56-37(28(48)26(29)46)60-38-30-40(5)31(61-40)32(41(30,52)12-13-53-38)58-34(50)20-16-54-35(23-17(2)9-10-19(20)23)59-36-27(47)25(45)24(44)21(14-42)55-36/h6,8,12-13,16-17,19,21-32,35-38,42-48,51-52H,1,7,9-11,14-15H2,2-5H3/b18-8+.
What are the key properties of [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
[10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 870.89 g/mol, XLogP of -1.96, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[3,4-dihydroxy-5-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 23955887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).