methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate

C18H24O8 — CID 163019498

IUPACmethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OCC=C(C)C)c1
InChIInChI=1S/C18H24O8/c1-10(2)6-7-24-13-8-11(17(22)23-3)4-5-12(13)25-18-16(21)15(20)14(9-19)26-18/h4-6,8,14-16,18-21H,7,9H2,1-3H3/t14-,15-,16-,18+/m1/s1
InChIKeyLTKOEKFHHKOTHT-KONPQCLYSA-N
MW368.38 g/mol
LogP0.64
Rot. Bonds7

About methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate

methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate (PubChem CID 163019498) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
PubChem CID163019498
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Namemethyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OCC=C(C)C)c1
InChIInChI=1S/C18H24O8/c1-10(2)6-7-24-13-8-11(17(22)23-3)4-5-12(13)25-18-16(21)15(20)14(9-19)26-18/h4-6,8,14-16,18-21H,7,9H2,1-3H3/t14-,15-,16-,18+/m1/s1
InChIKeyLTKOEKFHHKOTHT-KONPQCLYSA-N
XLogP0.64
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
1-[3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 67742033
1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 85134319
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
methyl 4-[4-chloro-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 118180539
methyl 4-[3-cyclopropyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 71467365
1-[3-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 928796
2-(hydroxymethyl)-6-[2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-3,4,5-triol
CID 59330763
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
CID 59571490

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate?
The IUPAC name of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate (CID 163019498) is methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate.
What is the SMILES notation for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate?
The canonical SMILES for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate is COC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(OCC=C(C)C)c1.
What is the InChIKey of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate?
The InChIKey is LTKOEKFHHKOTHT-KONPQCLYSA-N. The full InChI is InChI=1S/C18H24O8/c1-10(2)6-7-24-13-8-11(17(22)23-3)4-5-12(13)25-18-16(21)15(20)14(9-19)26-18/h4-6,8,14-16,18-21H,7,9H2,1-3H3/t14-,15-,16-,18+/m1/s1.
What are the key properties of methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate?
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate has a molecular weight of 368.38 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate is sourced from PubChem (CID 163019498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).