3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate

C18H24O7 — CID 89003312

IUPAC3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1c(CC=C(C)C)c(C)c(O)c(OC)c1OC
InChIInChI=1S/C18H24O7/c1-10(2)7-8-12-11(3)15(21)17(23-5)18(24-6)16(12)25-14(20)9-13(19)22-4/h7,21H,8-9H2,1-6H3
InChIKeyFZQKJDRQRBQIPO-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.70
Rot. Bonds7

About 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate

3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate (PubChem CID 89003312) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate.

Molecular Properties

Compound Name3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
PubChem CID89003312
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate
SMILESCOC(=O)CC(=O)Oc1c(CC=C(C)C)c(C)c(O)c(OC)c1OC
InChIInChI=1S/C18H24O7/c1-10(2)7-8-12-11(3)15(21)17(23-5)18(24-6)16(12)25-14(20)9-13(19)22-4/h7,21H,8-9H2,1-6H3
InChIKeyFZQKJDRQRBQIPO-UHFFFAOYSA-N
XLogP2.70
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-6-methoxy-4-methyl-3-(3-methylbut-2-enyl)benzaldehyde
CID 91249519
10-O-[2,3-dimethoxy-4,5-dimethyl-6-[(E)-3-methylpent-2-enyl]phenyl] 1-O-methyl decanedioate
CID 59821515
[4-butanoyloxy-5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-2,3-dimethoxy-6-methylphenyl] butanoate
CID 134474929
2-[(2Z,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 175646711
2,3-dimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,4-diol
CID 10992743
2-[(2E,6E,10E,14E,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 66563646
2,3-dimethoxy-5-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 85358878
2-[(2E,6Z,10E,14Z,18E,22E,26E,30E,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 163183422
methyl 5-chloro-2,4-dimethoxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
CID 10903069
2,4,9-trihydroxy-5,6-dimethoxy-7-methyl-8-(3-methylbut-2-enyl)-2-(2-oxopropyl)phenalene-1,3-dione
CID 162842870
2,3-dimethoxy-5-methyl-6-[(2E,6Z,10E,14E)-3,7,11,15-tetramethyloctadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 154815659
2-[(2E,6E)-3,7-dimethylnona-2,6-dienyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
CID 164890062

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate?
The IUPAC name of 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate (CID 89003312) is 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate.
What is the SMILES notation for 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate?
The canonical SMILES for 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate is COC(=O)CC(=O)Oc1c(CC=C(C)C)c(C)c(O)c(OC)c1OC.
What is the InChIKey of 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate?
The InChIKey is FZQKJDRQRBQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-10(2)7-8-12-11(3)15(21)17(23-5)18(24-6)16(12)25-14(20)9-13(19)22-4/h7,21H,8-9H2,1-6H3.
What are the key properties of 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate?
3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate has a molecular weight of 352.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-hydroxy-2,3-dimethoxy-5-methyl-6-(3-methylbut-2-enyl)phenyl] 1-O-methyl propanedioate is sourced from PubChem (CID 89003312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).