[(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate

C34H46O11 — CID 59119513

About [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate

[(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate (PubChem CID 59119513) has the molecular formula C34H46O11 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate
• PubChem CID: 59119513
• Molecular Formula: C34H46O11
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.30
• IUPAC Name: [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate
• SMILES: C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC(=O)OC)C[C@H]3O[C@H]3[C@@H](OC(=O)OC)C1)O2
• InChI: InChI=1S/C34H46O11/c1-21-14-15-40-25(17-21)12-13-27(44-33(36)38-4)28-20-30-32(43-30)29(45-34(37)39-5)19-23(3)16-22(2)18-26-10-6-8-24(41-26)9-7-11-31(35)42-28/h6-8,11-14,22,24-30,32H,3,9-10,15-20H2,1-2,4-5H3/b11-7+,13-12+/t22-,24-,25+,26-,27-,28-,29-,30+,32-/m0/s1
• InChIKey: GYQVDFGWUOMJRL-HCCXDFFESA-N
• XLogP: 5.69
• TPSA: 128.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate?

The IUPAC name of [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate (CID 59119513) is [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate.

What is the SMILES notation for [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate?

The canonical SMILES for [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC(=O)OC)C[C@H]3O[C@H]3[C@@H](OC(=O)OC)C1)O2.

What is the InChIKey of [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate?

The InChIKey is GYQVDFGWUOMJRL-HCCXDFFESA-N. The full InChI is InChI=1S/C34H46O11/c1-21-14-15-40-25(17-21)12-13-27(44-33(36)38-4)28-20-30-32(43-30)29(45-34(37)39-5)19-23(3)16-22(2)18-26-10-6-8-24(41-26)9-7-11-31(35)42-28/h6-8,11-14,22,24-30,32H,3,9-10,15-20H2,1-2,4-5H3/b11-7+,13-12+/t22-,24-,25+,26-,27-,28-,29-,30+,32-/m0/s1.

What are the key properties of [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate?

[(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate has a molecular weight of 630.73 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,7S,8R,10R,12S,15Z,18R)-12-[(E,1S)-1-methoxycarbonyloxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] methyl carbonate is sourced from PubChem (CID 59119513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).