[(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

C20H24O6 — CID 162907835

IUPAC[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C20H24O6/c1-5-9(2)18(22)25-13-7-20(8-24-20)16-12(21)6-10(3)14(16)17-15(13)11(4)19(23)26-17/h5-6,12-17,21H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14+,15-,16-,17-,20-/m1/s1
InChIKeyBAIHGBNYLVDYFA-FQLZXFNZSA-N
MW360.41 g/mol
LogP1.69
Rot. Bonds2

About [(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

[(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 (PubChem CID 162907835) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162907835
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[(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
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C20H24O6/c1-5-9(2)18(22)25-13-7-20(8-24-20)16-12(21)6-10(3)14(16)17-15(13)11(4)19(23)26-17/h5-6,12-17,21H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14+,15-,16-,17-,20-/m1/s1
InChIKeyBAIHGBNYLVDYFA-FQLZXFNZSA-N
XLogP1.69
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
[(3aR,4R,6R,6aS,7R,9aR,9bR)-6,7-dihydroxy-6-(hydroxymethyl)-9-methyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 11429323
[(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,6S,6aR,7R,9aS,9bS)-7,9a-dihydroxy-9-methyl-3-methylidene-2-oxospiro[3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6,2'-oxirane]-4-yl] (E)-2-methylbut-2-enoate
CID 93475659
[(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
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767
[(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
[(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
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is BAIHGBNYLVDYFA-FQLZXFNZSA-N. The full InChI is InChI=1S/C20H24O6/c1-5-9(2)18(22)25-13-7-20(8-24-20)16-12(21)6-10(3)14(16)17-15(13)11(4)19(23)26-17/h5-6,12-17,21H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14+,15-,16-,17-,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 360.41 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162907835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).