[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate

C36H46O13 — CID 100976090

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate (PubChem CID 100976090) has the molecular formula C36H46O13 and a molecular weight of 686.75 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate
• PubChem CID: 100976090
• Molecular Formula: C36H46O13
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.29
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate
• SMILES: C=C1C(=O)OC23CC1CCC(CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)C(C)[C@@H]4CCC(CO)C5C(=O)C=C(C)[C@@]5(O)C4)[C@H](O)[C@H]1O)=C2C(=O)C=C3C
• InChI: InChI=1S/C36H46O13/c1-16-9-24(39)27-22(13-37)7-5-20(11-35(16,27)45)18(3)32(43)48-31-26(14-38)47-34(30(42)29(31)41)46-15-23-8-6-21-12-36(49-33(44)19(21)4)17(2)10-25(40)28(23)36/h9-10,18,20-22,26-27,29-31,34,37-38,41-42,45H,4-8,11-15H2,1-3H3/t18?,20-,21?,22?,26-,27?,29-,30-,31-,34-,35+,36?/m1/s1
• InChIKey: BSDUAZROPFITEZ-RQWCTOHASA-N
• XLogP: 0.75
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate (CID 100976090) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate is C=C1C(=O)OC23CC1CCC(CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)C(C)[C@@H]4CCC(CO)C5C(=O)C=C(C)[C@@]5(O)C4)[C@H](O)[C@H]1O)=C2C(=O)C=C3C.

What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate?

The InChIKey is BSDUAZROPFITEZ-RQWCTOHASA-N. The full InChI is InChI=1S/C36H46O13/c1-16-9-24(39)27-22(13-37)7-5-20(11-35(16,27)45)18(3)32(43)48-31-26(14-38)47-34(30(42)29(31)41)46-15-23-8-6-21-12-36(49-33(44)19(21)4)17(2)10-25(40)28(23)36/h9-10,18,20-22,26-27,29-31,34,37-38,41-42,45H,4-8,11-15H2,1-3H3/t18?,20-,21?,22?,26-,27?,29-,30-,31-,34-,35+,36?/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate?

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate has a molecular weight of 686.75 g/mol, XLogP of 0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate is sourced from PubChem (CID 100976090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).