methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate

C20H26O6 — CID 132988617

IUPACmethyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](OC(C)=O)[C@@](C)(C/C=C/C(C)(C)O)O2
InChIInChI=1S/C20H26O6/c1-13(21)25-17-12-15-11-14(18(22)24-5)7-8-16(15)26-20(17,4)10-6-9-19(2,3)23/h6-9,11,17,23H,10,12H2,1-5H3/b9-6+/t17-,20-/m1/s1
InChIKeySWSDHHIUKXEGAW-JWLNDWNSSA-N
MW362.42 g/mol
LogP2.82
Rot. Bonds5

About methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate

methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate (PubChem CID 132988617) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate
PubChem CID132988617
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Namemethyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H](OC(C)=O)[C@@](C)(C/C=C/C(C)(C)O)O2
InChIInChI=1S/C20H26O6/c1-13(21)25-17-12-15-11-14(18(22)24-5)7-8-16(15)26-20(17,4)10-6-9-19(2,3)23/h6-9,11,17,23H,10,12H2,1-5H3/b9-6+/t17-,20-/m1/s1
InChIKeySWSDHHIUKXEGAW-JWLNDWNSSA-N
XLogP2.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
methyl 3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-2-methyl-3H-1-benzofuran-5-carboxylate
CID 160609080
methyl (2R,3'R,6'S)-3'-hydroxy-2',2',6'-trimethylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-carboxylate
CID 44567192
methyl 2-octyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 139693266
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-hydroxy-2-methyl-3,4-dihydrochromene-6-carboxylic acid
CID 10338460
methyl 3-hydroxy-2-(methoxymethyl)-2-methyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carboxylate
CID 19888538
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
methyl 2,2,4,4-tetramethyl-3H-chromene-6-carboxylate
CID 22944033
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
methyl 2-[[(4-methoxy-4-oxobutanoyl)amino]methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 46085670
methyl (2S)-2-[(3-methylsulfanylpropanoylamino)methyl]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 92756609

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate?
The IUPAC name of methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate (CID 132988617) is methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate is COC(=O)c1ccc2c(c1)C[C@@H](OC(C)=O)[C@@](C)(C/C=C/C(C)(C)O)O2.
What is the InChIKey of methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate?
The InChIKey is SWSDHHIUKXEGAW-JWLNDWNSSA-N. The full InChI is InChI=1S/C20H26O6/c1-13(21)25-17-12-15-11-14(18(22)24-5)7-8-16(15)26-20(17,4)10-6-9-19(2,3)23/h6-9,11,17,23H,10,12H2,1-5H3/b9-6+/t17-,20-/m1/s1.
What are the key properties of methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate?
methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-acetyloxy-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-3,4-dihydrochromene-6-carboxylate is sourced from PubChem (CID 132988617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).