1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate

C16H28O6 — CID 138984765

IUPAC1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@](O)(C(C)(C)CCO)C[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C16H28O6/c1-10(2)22-14(19)12-9-16(20,15(3,4)6-7-17)8-11(12)13(18)21-5/h10-12,17,20H,6-9H2,1-5H3/t11-,12-,16+/m0/s1
InChIKeyUFQZAJHJYXMBEC-MQIPJXDCSA-N
MW316.39 g/mol
LogP1.28
Rot. Bonds6

About 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate

1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate (PubChem CID 138984765) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate
PubChem CID138984765
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Name1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@](O)(C(C)(C)CCO)C[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C16H28O6/c1-10(2)22-14(19)12-9-16(20,15(3,4)6-7-17)8-11(12)13(18)21-5/h10-12,17,20H,6-9H2,1-5H3/t11-,12-,16+/m0/s1
InChIKeyUFQZAJHJYXMBEC-MQIPJXDCSA-N
XLogP1.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate (CID 138984765) is 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate is COC(=O)[C@H]1C[C@](O)(C(C)(C)CCO)C[C@@H]1C(=O)OC(C)C.
What is the InChIKey of 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate?
The InChIKey is UFQZAJHJYXMBEC-MQIPJXDCSA-N. The full InChI is InChI=1S/C16H28O6/c1-10(2)22-14(19)12-9-16(20,15(3,4)6-7-17)8-11(12)13(18)21-5/h10-12,17,20H,6-9H2,1-5H3/t11-,12-,16+/m0/s1.
What are the key properties of 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate?
1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate has a molecular weight of 316.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-propan-2-yl (1S,2S,4R)-4-hydroxy-4-(4-hydroxy-2-methylbutan-2-yl)cyclopentane-1,2-dicarboxylate is sourced from PubChem (CID 138984765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).