[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate

C20H24O7 — CID 100973985

IUPAC[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@H]1C(=O)C(O)=C(C)[C@@H]21
InChIInChI=1S/C20H24O7/c1-6-8(2)18(23)26-11-7-20(5,25)14-13(9(3)15(21)16(14)22)17-12(11)10(4)19(24)27-17/h6,11-14,17,21,25H,4,7H2,1-3,5H3/b8-6+/t11-,12+,13-,14-,17-,20-/m1/s1
InChIKeyPTQURJSSVZYXNH-HDIQYGPMSA-N
MW376.41 g/mol
LogP1.76
Rot. Bonds2

About [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate

[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 100973985) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID100973985
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@H]1C(=O)C(O)=C(C)[C@@H]21
InChIInChI=1S/C20H24O7/c1-6-8(2)18(23)26-11-7-20(5,25)14-13(9(3)15(21)16(14)22)17-12(11)10(4)19(24)27-17/h6,11-14,17,21,25H,4,7H2,1-3,5H3/b8-6+/t11-,12+,13-,14-,17-,20-/m1/s1
InChIKeyPTQURJSSVZYXNH-HDIQYGPMSA-N
XLogP1.76
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

(9-methyl-3-methylidene-2,7-dioxospiro[3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 163010650
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[(3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-5a-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14037314
2-[(3aR,4R,6S,7R,7aR)-6-ethenyl-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enoic acid
CID 162984485
[(1R,2S,6R,7S,9Z,11S)-11-hydroxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 176937374
[(3R,4S,8R,9R,11R)-3-hydroxy-11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163076373
[(3aR,4R,6S,6aS,7R,9aR,9bR)-7-hydroxy-9-methyl-3-methylidene-2-oxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (Z)-2-methylbut-2-enoate
CID 162907835
(9,14-dimethyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 163047333
(5a-ethenyl-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl) 2-methylbut-2-enoate
CID 162887211
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-2-methylbut-2-enoate
CID 11361957
[(1S,2S,6R,7R,9R,10S,11S,12R,14S)-11-hydroxy-14-methyl-5-methylidene-4-oxospiro[3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecane-9,2'-oxirane]-7-yl] (E)-2-methylbut-2-enoate
CID 102059817
[(3aR,4R,6R,9R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-4,5,9,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 162989636

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate (CID 100973985) is [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@](C)(O)[C@H]1C(=O)C(O)=C(C)[C@@H]21.
What is the InChIKey of [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is PTQURJSSVZYXNH-HDIQYGPMSA-N. The full InChI is InChI=1S/C20H24O7/c1-6-8(2)18(23)26-11-7-20(5,25)14-13(9(3)15(21)16(14)22)17-12(11)10(4)19(24)27-17/h6,11-14,17,21,25H,4,7H2,1-3,5H3/b8-6+/t11-,12+,13-,14-,17-,20-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate?
[(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aS,9aS,9bS)-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 100973985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).