[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate

C22H26O8 — CID 163071088

IUPAC[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21
InChIInChI=1S/C22H26O8/c1-11(6-9-28-14(4)23)19(24)29-15-10-12(2)22(27)8-7-21(5,26)18(22)17-16(15)13(3)20(25)30-17/h6-8,15-18,26-27H,2-3,9-10H2,1,4-5H3/b11-6-/t15-,16-,17+,18+,21+,22-/m1/s1
InChIKeyPZTCNOMGZILQIK-QPIXWEKVSA-N
MW418.44 g/mol
LogP1.13
Rot. Bonds4

About [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate

[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate (PubChem CID 163071088) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
PubChem CID163071088
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21
InChIInChI=1S/C22H26O8/c1-11(6-9-28-14(4)23)19(24)29-15-10-12(2)22(27)8-7-21(5,26)18(22)17-16(15)13(3)20(25)30-17/h6-8,15-18,26-27H,2-3,9-10H2,1,4-5H3/b11-6-/t15-,16-,17+,18+,21+,22-/m1/s1
InChIKeyPZTCNOMGZILQIK-QPIXWEKVSA-N
XLogP1.13
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

[(3aS,4R,6aS,9S,9aR,9bR)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 4-hydroxy-2-methylbut-2-enoate
CID 170924295
[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 10250640
[(3aR,4S,6S,6aS,7R,9aS,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] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 53298516
[(3aR,4R,6S,6aS,7R,9aS,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)-4-acetyloxy-2-methylbut-2-enoate
CID 98521259
[(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] 4-acetyloxy-2-methylbut-2-enoate
CID 162956051
[(3aR,4S,6aS,9R,9aS,9bS)-6a,9-dihydroperoxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
CID 163046569
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
[(3aR,7R,10Z,11aR)-9-acetyloxy-7-hydroperoxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-methylbut-2-enoate
CID 177431708
(8-acetyloxy-6-methyl-3,9-dimethylidene-2-oxo-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 4-acetyloxy-2-methylbut-2-enoate
CID 162851356
[(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
(6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl) 4-hydroxy-2-methylbut-2-enoate
CID 162857961
[(3aR,4R,6E,9R,10Z,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-[[(E)-4-acetyloxy-2-methylbut-2-enoyl]oxymethyl]-4-hydroxybut-2-enoate
CID 162902731

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The IUPAC name of [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate (CID 163071088) is [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate.
What is the SMILES notation for [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The canonical SMILES for [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate is C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\COC(C)=O)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21.
What is the InChIKey of [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
The InChIKey is PZTCNOMGZILQIK-QPIXWEKVSA-N. The full InChI is InChI=1S/C22H26O8/c1-11(6-9-28-14(4)23)19(24)29-15-10-12(2)22(27)8-7-21(5,26)18(22)17-16(15)13(3)20(25)30-17/h6-8,15-18,26-27H,2-3,9-10H2,1,4-5H3/b11-6-/t15-,16-,17+,18+,21+,22-/m1/s1.
What are the key properties of [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate?
[(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate has a molecular weight of 418.44 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS,9S,9aS,9bS)-6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-4-acetyloxy-2-methylbut-2-enoate is sourced from PubChem (CID 163071088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).