methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate

C16H17ClO4 — CID 11335840

IUPACmethyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(Cl)cc2)[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C16H17ClO4/c1-9(2)14-12(10-4-6-11(17)7-5-10)8-13(15(18)20-3)21-16(14)19/h4-9,12,14H,1-3H3/t12-,14-/m1/s1
InChIKeyASLYMMWCKMCBSK-TZMCWYRMSA-N
MW308.76 g/mol
LogP3.31
Rot. Bonds3

About methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate

methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate (PubChem CID 11335840) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
PubChem CID11335840
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Namemethyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](c2ccc(Cl)cc2)[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C16H17ClO4/c1-9(2)14-12(10-4-6-11(17)7-5-10)8-13(15(18)20-3)21-16(14)19/h4-9,12,14H,1-3H3/t12-,14-/m1/s1
InChIKeyASLYMMWCKMCBSK-TZMCWYRMSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate (CID 11335840) is methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate is COC(=O)C1=C[C@H](c2ccc(Cl)cc2)[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
The InChIKey is ASLYMMWCKMCBSK-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-9(2)14-12(10-4-6-11(17)7-5-10)8-13(15(18)20-3)21-16(14)19/h4-9,12,14H,1-3H3/t12-,14-/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate?
methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate has a molecular weight of 308.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-chlorophenyl)-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 11335840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).