tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

C15H24O7 — CID 90854868

IUPACtert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1(C(=O)OC(C)(C)C)CC(O)C(O)C(O)C1
InChIInChI=1S/C15H24O7/c1-8(2)12(19)21-15(13(20)22-14(3,4)5)6-9(16)11(18)10(17)7-15/h9-11,16-18H,1,6-7H2,2-5H3
InChIKeyPUPZRZSGBWEVNE-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.06
Rot. Bonds3

About tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate

tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (PubChem CID 90854868) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
PubChem CID90854868
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Nametert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OC1(C(=O)OC(C)(C)C)CC(O)C(O)C(O)C1
InChIInChI=1S/C15H24O7/c1-8(2)12(19)21-15(13(20)22-14(3,4)5)6-9(16)11(18)10(17)7-15/h9-11,16-18H,1,6-7H2,2-5H3
InChIKeyPUPZRZSGBWEVNE-UHFFFAOYSA-N
XLogP0.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
tert-butyl 2-methylprop-2-enoate;1-hydroxy-2,2,6,6-tetramethylpiperidin-4-ol
CID 135359248
tert-butyl 3-(3-hydroxy-2-bicyclo[2.2.1]heptanyl)-5-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 139934544
tert-butyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-7-carboxylate
CID 139915879
tert-butyl 1-methoxycyclopropane-1-carboxylate
CID 156662901
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
2-(3-methyl-1-bicyclo[3.2.1]octanyl)propan-2-yl 2-methylprop-2-enoate
CID 163899012
3-[2-[3-(2-methylprop-2-enoyloxy)-1-adamantyl]propan-2-yloxy]-3-oxopropanoic acid
CID 156682356
(6-methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate (CID 90854868) is tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is C=C(C)C(=O)OC1(C(=O)OC(C)(C)C)CC(O)C(O)C(O)C1.
What is the InChIKey of tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
The InChIKey is PUPZRZSGBWEVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-8(2)12(19)21-15(13(20)22-14(3,4)5)6-9(16)11(18)10(17)7-15/h9-11,16-18H,1,6-7H2,2-5H3.
What are the key properties of tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate?
tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,5-trihydroxy-1-(2-methylprop-2-enoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 90854868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).