[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

C24H32O8 — CID 163026959

IUPAC[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
SMILESC=C1C(=O)OC2C(O)CC3C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C3(C)C(O)C12
InChIInChI=1S/C24H32O8/c1-7-11(3)21(27)30-16-10-17(31-22(28)12(4)8-2)24(6)14(16)9-15(25)19-18(20(24)26)13(5)23(29)32-19/h7-8,14-20,25-26H,5,9-10H2,1-4,6H3
InChIKeyXSPHEMSVWATZSO-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.99
Rot. Bonds4

About [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

[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 (PubChem CID 163026959) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163026959
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name[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
SMILESC=C1C(=O)OC2C(O)CC3C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C3(C)C(O)C12
InChIInChI=1S/C24H32O8/c1-7-11(3)21(27)30-16-10-17(31-22(28)12(4)8-2)24(6)14(16)9-15(25)19-18(20(24)26)13(5)23(29)32-19/h7-8,14-20,25-26H,5,9-10H2,1-4,6H3
InChIKeyXSPHEMSVWATZSO-UHFFFAOYSA-N
XLogP1.99
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(4,8,9-trihydroxy-8a-methyl-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 163045318
[(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
[(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
[(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
(8,9-dihydroxy-5,8a-dimethyl-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 162860501
[(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
(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
(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
(8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl) 2-methylbut-2-enoate
CID 3478765
[(1R,2R,4S,6R,8R,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080161
[(1R,2S,4R,6R,8R,9E,11S)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-methylbut-2-enoate
CID 163080154

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1C(=O)OC2C(O)CC3C(OC(=O)C(C)=CC)CC(OC(=O)C(C)=CC)C3(C)C(O)C12.
What is the InChIKey of [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?
The InChIKey is XSPHEMSVWATZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-7-11(3)21(27)30-16-10-17(31-22(28)12(4)8-2)24(6)14(16)9-15(25)19-18(20(24)26)13(5)23(29)32-19/h7-8,14-20,25-26H,5,9-10H2,1-4,6H3.
What are the key properties of [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?
[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 has a molecular weight of 448.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163026959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).