[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate

C30H42O6 — CID 162891825

IUPAC[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2C(OC(O)C23CC=C(CCC=C(C)C)CC3)C(O)C(C)C2C=CC(=O)C21C
InChIInChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3
InChIKeyPOIFFJRCDYNIQD-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.81
Rot. Bonds5

About [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate

[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate (PubChem CID 162891825) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate
PubChem CID162891825
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1C2C(OC(O)C23CC=C(CCC=C(C)C)CC3)C(O)C(C)C2C=CC(=O)C21C
InChIInChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3
InChIKeyPOIFFJRCDYNIQD-UHFFFAOYSA-N
XLogP4.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1S,1'S,3aS,4R,4'R,5S,5aS,8'R,8aR,9S,9aS)-4-hydroxy-8'-(2-hydroxypropan-2-yl)-2',5,8a-trimethyl-2,8-dioxospiro[3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-1,5'-bicyclo[2.2.2]oct-2-ene]-9-yl] (E)-2-methylbut-2-enoate
CID 162916114
4,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 143132171
[(1S,3aR,5R,5aS,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 162923894
(5S,10R)-10-methyl-8-(4-methylpent-3-enyl)spiro[4.5]dec-8-en-4-one
CID 134971316
(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
CID 67458184
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
CID 162917537
[5,8a-dimethyl-1-methylidene-4-(2-methylpropanoyloxy)-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-(acetyloxymethyl)but-2-enoate
CID 162925041
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 142081315
[(2Z,4R,9E)-4-hydroxy-2,5,5,9-tetramethylcycloundeca-2,9-dien-1-yl] (Z)-2-methylbut-2-enoate
CID 177467374
[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
CID 71615068
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262

Frequently Asked Questions

What is the IUPAC name of [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate?
The IUPAC name of [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate (CID 162891825) is [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2C(OC(O)C23CC=C(CCC=C(C)C)CC3)C(O)C(C)C2C=CC(=O)C21C.
What is the InChIKey of [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate?
The InChIKey is POIFFJRCDYNIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-7-18(4)27(33)36-26-23-25(24(32)19(5)21-11-12-22(31)29(21,26)6)35-28(34)30(23)15-13-20(14-16-30)10-8-9-17(2)3/h7,9,11-13,19,21,23-26,28,32,34H,8,10,14-16H2,1-6H3.
What are the key properties of [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate?
[2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate has a molecular weight of 498.66 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dihydroxy-5,8a-dimethyl-1'-(4-methylpent-3-enyl)-8-oxospiro[3a,4,5,5a,9,9a-hexahydro-2H-azuleno[6,5-b]furan-1,4'-cyclohexene]-9-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162891825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).