[(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] 2-methylprop-2-enoate

C25H30O11 — CID 162844762

IUPAC[(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] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C25H30O11/c1-9(2)23(31)34-14-5-10(3)16-13(27)6-12(18(16)22-17(14)11(4)24(32)36-22)8-33-25-21(30)20(29)19(28)15(7-26)35-25/h6,14-15,17-22,25-26,28-30H,1,4-5,7-8H2,2-3H3/t14-,15+,17+,18-,19+,20-,21+,22+,25-/m0/s1
InChIKeyDLVGAIIHVCTEDF-DPVKFUKTSA-N
MW506.50 g/mol
LogP-0.77
Rot. Bonds6

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] 2-methylprop-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] 2-methylprop-2-enoate (PubChem CID 162844762) has the molecular formula C25H30O11 and a molecular weight of 506.50 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] 2-methylprop-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] 2-methylprop-2-enoate
PubChem CID162844762
Molecular FormulaC25H30O11
Molecular Weight506.50 g/mol
Exact Mass506.18
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] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C25H30O11/c1-9(2)23(31)34-14-5-10(3)16-13(27)6-12(18(16)22-17(14)11(4)24(32)36-22)8-33-25-21(30)20(29)19(28)15(7-26)35-25/h6,14-15,17-22,25-26,28-30H,1,4-5,7-8H2,2-3H3/t14-,15+,17+,18-,19+,20-,21+,22+,25-/m0/s1
InChIKeyDLVGAIIHVCTEDF-DPVKFUKTSA-N
XLogP-0.77
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.50
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(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
(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11796574
[(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate
CID 14355818
[(3aS,4S,9aS,9bR)-6-methyl-3-methylidene-2,7-dioxo-4-sulfooxy-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
CID 132525609
[(3aR,4S,9aS,9bR)-6-(hydroxymethyl)-9-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162992812
(3S,3aR,4R,9aS,9bS)-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 155568587
[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-2-hydroxy-2-methyl-3-oxobutanoate
CID 125115508
[(6aR,9aR)-3,6,9-trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-2-methyl-3-oxobutanoate
CID 154790645
(3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
CID 101122885
[(3aR,4R,6aR,8S,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 163026673
2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162988502

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] 2-methylprop-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] 2-methylprop-2-enoate (CID 162844762) 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] 2-methylprop-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] 2-methylprop-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] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21.
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] 2-methylprop-2-enoate?
The InChIKey is DLVGAIIHVCTEDF-DPVKFUKTSA-N. The full InChI is InChI=1S/C25H30O11/c1-9(2)23(31)34-14-5-10(3)16-13(27)6-12(18(16)22-17(14)11(4)24(32)36-22)8-33-25-21(30)20(29)19(28)15(7-26)35-25/h6,14-15,17-22,25-26,28-30H,1,4-5,7-8H2,2-3H3/t14-,15+,17+,18-,19+,20-,21+,22+,25-/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] 2-methylprop-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] 2-methylprop-2-enoate has a molecular weight of 506.50 g/mol, XLogP of -0.77, 6 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] 2-methylprop-2-enoate is sourced from PubChem (CID 162844762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).