methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate

C19H28O7 — CID 135031205

IUPACmethyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(CC2(O)C=CC=C(OC)C2(OC)OC)OC(C)C1(C)C
InChIInChI=1S/C19H28O7/c1-12-17(2,3)15(16(20)23-5)13(26-12)11-18(21)10-8-9-14(22-4)19(18,24-6)25-7/h8-10,12,21H,11H2,1-7H3
InChIKeyNBYLYMCMFAZEIH-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.07
Rot. Bonds6

About methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate

methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate (PubChem CID 135031205) has the molecular formula C19H28O7 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate
PubChem CID135031205
Molecular FormulaC19H28O7
Molecular Weight368.43 g/mol
Exact Mass368.18
IUPAC Namemethyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate
SMILESCOC(=O)C1=C(CC2(O)C=CC=C(OC)C2(OC)OC)OC(C)C1(C)C
InChIInChI=1S/C19H28O7/c1-12-17(2,3)15(16(20)23-5)13(26-12)11-18(21)10-8-9-14(22-4)19(18,24-6)25-7/h8-10,12,21H,11H2,1-7H3
InChIKeyNBYLYMCMFAZEIH-UHFFFAOYSA-N
XLogP2.07
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
dimethyl 1-(hydroxymethyl)-4-methyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 177473022
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
dimethyl (1R,4S)-1,2-dimethyl-3-oxo-2-azabicyclo[2.2.2]octa-5,7-diene-5,6-dicarboxylate
CID 101269112
methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 102075383
methyl 5-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,2-oxazole-4-carboxylate
CID 143834378
5-methoxy-5-methylcyclohepta-1,3,6-triene-1-carbonyl chloride
CID 143307549
dimethyl (1R,2R,3S,6S,7R,8R)-1,3,6-trimethyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene-4,5-dicarboxylate
CID 124524681
methyl (3aS,7aR)-7-ethyl-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylate
CID 102212999
methyl (1R,4S,6S)-1,4,6-trimethyl-2,3,5-trioxabicyclo[2.2.2]oct-7-ene-8-carboxylate
CID 56641258
dimethyl 1,2-dihydroxycyclohexa-3,5-diene-1,3-dicarboxylate
CID 67068970
methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7,7a-dimethyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 171363676

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate?
The IUPAC name of methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate (CID 135031205) is methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate.
What is the SMILES notation for methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate?
The canonical SMILES for methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate is COC(=O)C1=C(CC2(O)C=CC=C(OC)C2(OC)OC)OC(C)C1(C)C.
What is the InChIKey of methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate?
The InChIKey is NBYLYMCMFAZEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O7/c1-12-17(2,3)15(16(20)23-5)13(26-12)11-18(21)10-8-9-14(22-4)19(18,24-6)25-7/h8-10,12,21H,11H2,1-7H3.
What are the key properties of methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate?
methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-hydroxy-5,6,6-trimethoxycyclohexa-2,4-dien-1-yl)methyl]-2,3,3-trimethyl-2H-furan-4-carboxylate is sourced from PubChem (CID 135031205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).