[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate

C20H26O7 — CID 100984364

IUPAC[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H](C=O)[C@@H]1CC[C@](C)(O)[C@@H]12
InChIInChI=1S/C20H26O7/c1-5-9(2)18(23)26-16-12(8-21)11-6-7-20(4,25)14(11)17-13(15(16)22)10(3)19(24)27-17/h5,8,11-17,22,25H,3,6-7H2,1-2,4H3/b9-5-/t11-,12-,13-,14-,15-,16+,17-,20-/m0/s1
InChIKeyUQAUQYHROZPOMC-DXUWAHBBSA-N
MW378.42 g/mol
LogP0.93
Rot. Bonds3

About [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate

[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 100984364) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID100984364
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H](C=O)[C@@H]1CC[C@](C)(O)[C@@H]12
InChIInChI=1S/C20H26O7/c1-5-9(2)18(23)26-16-12(8-21)11-6-7-20(4,25)14(11)17-13(15(16)22)10(3)19(24)27-17/h5,8,11-17,22,25H,3,6-7H2,1-2,4H3/b9-5-/t11-,12-,13-,14-,15-,16+,17-,20-/m0/s1
InChIKeyUQAUQYHROZPOMC-DXUWAHBBSA-N
XLogP0.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylprop-2-enoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 23583542
[(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
[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-4,8,9-trihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (Z)-2-methylbut-2-enoate
CID 14137163
(7,8-dihydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl) 2-methylbut-2-enoate
CID 162930335
[(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,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
[4,9-dihydroxy-8a-methyl-8-(2-methylbut-2-enoyloxy)-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylbut-2-enoate
CID 163026959
dimethyl (3aR,4R,9R,9aS)-5,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-4,4a,6,7,8,8a,9,9a-octahydro-3aH-benzo[f][1]benzofuran-5,8-dicarboxylate
CID 23272035
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate (CID 100984364) is [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H](C=O)[C@@H]1CC[C@](C)(O)[C@@H]12.
What is the InChIKey of [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is UQAUQYHROZPOMC-DXUWAHBBSA-N. The full InChI is InChI=1S/C20H26O7/c1-5-9(2)18(23)26-16-12(8-21)11-6-7-20(4,25)14(11)17-13(15(16)22)10(3)19(24)27-17/h5,8,11-17,22,25H,3,6-7H2,1-2,4H3/b9-5-/t11-,12-,13-,14-,15-,16+,17-,20-/m0/s1.
What are the key properties of [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 378.42 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-4,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 100984364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).