[(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

C22H26O8 — CID 98521259

IUPAC[(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
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\COC(C)=O)[C@@H]12
InChIInChI=1S/C22H26O8/c1-10(5-6-27-13(4)23)20(25)29-15-8-22(9-28-22)18-14(24)7-11(2)16(18)19-17(15)12(3)21(26)30-19/h5,7,14-19,24H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15-,16-,17-,18-,19-,22-/m1/s1
InChIKeyCOBQTOZVOKAIHU-RGQADSQVSA-N
MW418.44 g/mol
LogP1.23
Rot. Bonds4

About [(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

[(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 (PubChem CID 98521259) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID98521259
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(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
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\COC(C)=O)[C@@H]12
InChIInChI=1S/C22H26O8/c1-10(5-6-27-13(4)23)20(25)29-15-8-22(9-28-22)18-14(24)7-11(2)16(18)19-17(15)12(3)21(26)30-19/h5,7,14-19,24H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15-,16-,17-,18-,19-,22-/m1/s1
InChIKeyCOBQTOZVOKAIHU-RGQADSQVSA-N
XLogP1.23
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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\COC(C)=O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is COBQTOZVOKAIHU-RGQADSQVSA-N. The full InChI is InChI=1S/C22H26O8/c1-10(5-6-27-13(4)23)20(25)29-15-8-22(9-28-22)18-14(24)7-11(2)16(18)19-17(15)12(3)21(26)30-19/h5,7,14-19,24H,3,6,8-9H2,1-2,4H3/b10-5-/t14-,15-,16-,17-,18-,19-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 418.44 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 98521259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).