5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate

C33H46O12S — CID 159891492

IUPAC5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)OCc1ccccc1)OS(C)(=O)=O.CC(C)(C)OC(=O)[C@H](O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O7S.C16H22O5/c1-17(2,3)23-16(19)14(24-25(4,20)21)10-11-15(18)22-12-13-8-6-5-7-9-13;1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h5-9,14H,10-12H2,1-4H3;4-8,13,17H,9-11H2,1-3H3/t14-;13-/m11/s1
InChIKeyNUURPKUIGMIVLK-YHDDXKOVSA-N
MW666.79 g/mol
LogP4.41
Rot. Bonds14

About 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate

5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate (PubChem CID 159891492) has the molecular formula C33H46O12S and a molecular weight of 666.79 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate
PubChem CID159891492
Molecular FormulaC33H46O12S
Molecular Weight666.79 g/mol
Exact Mass666.27
IUPAC Name5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)OCc1ccccc1)OS(C)(=O)=O.CC(C)(C)OC(=O)[C@H](O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H24O7S.C16H22O5/c1-17(2,3)23-16(19)14(24-25(4,20)21)10-11-15(18)22-12-13-8-6-5-7-9-13;1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h5-9,14H,10-12H2,1-4H3;4-8,13,17H,9-11H2,1-3H3/t14-;13-/m11/s1
InChIKeyNUURPKUIGMIVLK-YHDDXKOVSA-N
XLogP4.41
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate (CID 159891492) is 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate is CC(C)(C)OC(=O)[C@@H](CCC(=O)OCc1ccccc1)OS(C)(=O)=O.CC(C)(C)OC(=O)[C@H](O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate?
The InChIKey is NUURPKUIGMIVLK-YHDDXKOVSA-N. The full InChI is InChI=1S/C17H24O7S.C16H22O5/c1-17(2,3)23-16(19)14(24-25(4,20)21)10-11-15(18)22-12-13-8-6-5-7-9-13;1-16(2,3)21-15(19)13(17)9-10-14(18)20-11-12-7-5-4-6-8-12/h5-9,14H,10-12H2,1-4H3;4-8,13,17H,9-11H2,1-3H3/t14-;13-/m11/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate?
5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate has a molecular weight of 666.79 g/mol, XLogP of 4.41, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate is sourced from PubChem (CID 159891492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).