methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate

C29H42O14 — CID 162822953

About methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate

methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 162822953) has the molecular formula C29H42O14 and a molecular weight of 614.64 g/mol. Its IUPAC name is methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 162822953
• Molecular Formula: C29H42O14
• Molecular Weight: 614.64 g/mol
• Exact Mass: 614.26
• IUPAC Name: methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CC3C(COC(O)C3C(=O)OC)C2C)C1CCC1CO1
• InChI: InChI=1S/C29H42O14/c1-4-14-15(6-5-13-9-38-13)18(11-40-28(14)43-29-24(33)23(32)22(31)20(8-30)42-29)25(34)41-19-7-16-17(12(19)2)10-39-27(36)21(16)26(35)37-3/h4,11-17,19-24,27-33,36H,1,5-10H2,2-3H3
• InChIKey: JVJDFEQEXIIQNC-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 203.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.64
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate (CID 162822953) is methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate is C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CC3C(COC(O)C3C(=O)OC)C2C)C1CCC1CO1.

What is the InChIKey of methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is JVJDFEQEXIIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O14/c1-4-14-15(6-5-13-9-38-13)18(11-40-28(14)43-29-24(33)23(32)22(31)20(8-30)42-29)25(34)41-19-7-16-17(12(19)2)10-39-27(36)21(16)26(35)37-3/h4,11-17,19-24,27-33,36H,1,5-10H2,2-3H3.

What are the key properties of methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate?

methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 614.64 g/mol, XLogP of -1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-ethenyl-4-[2-(oxiran-2-yl)ethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-3-hydroxy-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 162822953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).