methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate

C11H14Cl2O6 — CID 101187294

IUPACmethyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Cl)C(=O)[C@@H](O)[C@]1(Cl)C2(OC)OC
InChIInChI=1S/C11H14Cl2O6/c1-17-8(16)5-4-9(12)6(14)7(15)10(5,13)11(9,18-2)19-3/h5,7,15H,4H2,1-3H3/t5-,7-,9-,10+/m1/s1
InChIKeyRCVLZSRGCQRWRI-PXMQNUKVSA-N
MW313.13 g/mol
LogP0.07
Rot. Bonds3

About methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 101187294) has the molecular formula C11H14Cl2O6 and a molecular weight of 313.13 g/mol. Its IUPAC name is methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID101187294
Molecular FormulaC11H14Cl2O6
Molecular Weight313.13 g/mol
Exact Mass312.02
IUPAC Namemethyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(Cl)C(=O)[C@@H](O)[C@]1(Cl)C2(OC)OC
InChIInChI=1S/C11H14Cl2O6/c1-17-8(16)5-4-9(12)6(14)7(15)10(5,13)11(9,18-2)19-3/h5,7,15H,4H2,1-3H3/t5-,7-,9-,10+/m1/s1
InChIKeyRCVLZSRGCQRWRI-PXMQNUKVSA-N
XLogP0.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.13
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13462419
dimethyl (1R,3S,5R,7R)-1,5-dimethyl-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 92543360
methyl (4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 167093040
methyl (1R,2R,4R,6S)-4,6-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylate
CID 11424356
methyl (1R)-hexaspiro[2.0.34.0.38.0.312.0.316.0.320.03]tricosane-1-carboxylate
CID 139120592
methyl (1R)-2,2-dimethyl-3-oxocyclopentane-1-carboxylate
CID 14805634
2-methoxycarbonylspiro[2.2]pentane-5-carboxylic acid
CID 82598117
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 101187294) is methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1C[C@@]2(Cl)C(=O)[C@@H](O)[C@]1(Cl)C2(OC)OC.
What is the InChIKey of methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RCVLZSRGCQRWRI-PXMQNUKVSA-N. The full InChI is InChI=1S/C11H14Cl2O6/c1-17-8(16)5-4-9(12)6(14)7(15)10(5,13)11(9,18-2)19-3/h5,7,15H,4H2,1-3H3/t5-,7-,9-,10+/m1/s1.
What are the key properties of methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 313.13 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R,6R)-1,4-dichloro-6-hydroxy-7,7-dimethoxy-5-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 101187294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).