[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate

C36H42O13 — CID 44566325

About [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate

[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate (PubChem CID 44566325) has the molecular formula C36H42O13 and a molecular weight of 682.72 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
• PubChem CID: 44566325
• Molecular Formula: C36H42O13
• Molecular Weight: 682.72 g/mol
• Exact Mass: 682.26
• IUPAC Name: [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate
• SMILES: C=C(C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)O[C@H]1CO)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1
• InChI: InChI=1S/C36H42O13/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/h9-10,20-21,26,29-31,34,37-38,41-42,45H,3-8,11-15H2,1-2H3/t20-,21-,26+,29+,30+,31+,34+,35+,36+/m1/s1
• InChIKey: ZEETYDSXZRFRER-VTOZHPRFSA-N
• XLogP: 0.74
• 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	682.72
LogP ≤ 5	0.74
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 [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate (CID 44566325) is [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate is C=C(C(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OCC2=C3C(=O)C=C(C)[C@@]34C[C@@H](CC2)C(=C)C(=O)O4)O[C@H]1CO)[C@@H]1CCC(CO)=C2C(=O)C=C(C)[C@@]2(O)C1.

What is the InChIKey of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?

The InChIKey is ZEETYDSXZRFRER-VTOZHPRFSA-N. The full InChI is InChI=1S/C36H42O13/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/h9-10,20-21,26,29-31,34,37-38,41-42,45H,3-8,11-15H2,1-2H3/t20-,21-,26+,29+,30+,31+,34+,35+,36+/m1/s1.

What are the key properties of [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate?

[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate has a molecular weight of 682.72 g/mol, XLogP of 0.74, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,9R)-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-[(3aS,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7-tetrahydroazulen-5-yl]prop-2-enoate is sourced from PubChem (CID 44566325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).