[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate

C30H32O11 — CID 162957946

About [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate

[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162957946) has the molecular formula C30H32O11 and a molecular weight of 568.58 g/mol. Its IUPAC name is [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 162957946
• Molecular Formula: C30H32O11
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.19
• IUPAC Name: [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate
• SMILES: C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)C3=C(C)C[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]12
• InChI: InChI=1S/C30H32O11/c1-14-10-19(39-21(33)9-8-16-6-4-3-5-7-16)23-15(2)29(37)41-28(23)24-17(11-18(32)22(14)24)13-38-30-27(36)26(35)25(34)20(12-31)40-30/h3-9,11,19-20,23-28,30-31,34-36H,2,10,12-13H2,1H3/b9-8+/t19-,20+,23+,24-,25+,26-,27+,28+,30-/m0/s1
• InChIKey: KPBHRTYOUQHBOW-HTONYCSZSA-N
• XLogP: 0.37
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate (CID 162957946) is [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate is C=C1C(=O)O[C@H]2[C@H]3C(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=O)C3=C(C)C[C@H](OC(=O)/C=C/c3ccccc3)[C@@H]12.

What is the InChIKey of [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is KPBHRTYOUQHBOW-HTONYCSZSA-N. The full InChI is InChI=1S/C30H32O11/c1-14-10-19(39-21(33)9-8-16-6-4-3-5-7-16)23-15(2)29(37)41-28(23)24-17(11-18(32)22(14)24)13-38-30-27(36)26(35)25(34)20(12-31)40-30/h3-9,11,19-20,23-28,30-31,34-36H,2,10,12-13H2,1H3/b9-8+/t19-,20+,23+,24-,25+,26-,27+,28+,30-/m0/s1.

What are the key properties of [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate?

[(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 568.58 g/mol, XLogP of 0.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4S,9aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-9-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162957946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).