methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate

C13H17ClO3 — CID 102585617

IUPACmethyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate
SMILESCOC(=O)C1C(=O)C(Cl)C2[C@@H]3CC[C@@]2(C)[C@H]1C3
InChIInChI=1S/C13H17ClO3/c1-13-4-3-6-5-7(13)8(12(16)17-2)11(15)10(14)9(6)13/h6-10H,3-5H2,1-2H3/t6-,7+,8?,9?,10?,13+/m1/s1
InChIKeyFOTRSADAGKGARR-KVBDKOEZSA-N
MW256.73 g/mol
LogP2.02
Rot. Bonds1

About methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate

methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate (PubChem CID 102585617) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate
PubChem CID102585617
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Namemethyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate
SMILESCOC(=O)C1C(=O)C(Cl)C2[C@@H]3CC[C@@]2(C)[C@H]1C3
InChIInChI=1S/C13H17ClO3/c1-13-4-3-6-5-7(13)8(12(16)17-2)11(15)10(14)9(6)13/h6-10H,3-5H2,1-2H3/t6-,7+,8?,9?,10?,13+/m1/s1
InChIKeyFOTRSADAGKGARR-KVBDKOEZSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate with MolForge

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Related Compounds

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CID 98538878
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CID 57027346
methyl (1R,2R,6R,7R,8S)-2-methyl-10-oxotricyclo[4.4.0.02,8]decane-7-carboxylate
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CID 98060994
methyl (2aS,4aR,6R,7aS,7bR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7b-dimethyl-4-oxo-1,2,2a,3,4a,5,7,7a-octahydrocyclobuta[e]indene-3-carboxylate
CID 24755703
methyl (3S,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 86733144
methyl (1S,1aS,1bR,5S,5aR,6aR)-5-hydroxy-1b-methyl-1a,2,3,4,5,5a,6,6a-octahydro-1H-cyclopropa[a]indene-1-carboxylate
CID 53474437
methyl (8R,9R,10R,13R,17S)-3-hydroxy-10-methyl-16-oxo-2,3,4,5,6,7,8,9,11,12,13,14,15,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 90350198
trimethyl (1S,2S,4aR,4bR,8aR,9R,10S,10aS)-2,9,10-trihydroxy-4a-methyl-1,2,3,4,4b,5,6,8,8a,9,10,10a-dodecahydrophenanthrene-1,7,7-tricarboxylate
CID 11133728
methyl (3S,3aS,7aS)-7a-methyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-3-carboxylate
CID 102120144

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate?
The IUPAC name of methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate (CID 102585617) is methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate.
What is the SMILES notation for methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate?
The canonical SMILES for methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate is COC(=O)C1C(=O)C(Cl)C2[C@@H]3CC[C@@]2(C)[C@H]1C3.
What is the InChIKey of methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate?
The InChIKey is FOTRSADAGKGARR-KVBDKOEZSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-13-4-3-6-5-7(13)8(12(16)17-2)11(15)10(14)9(6)13/h6-10H,3-5H2,1-2H3/t6-,7+,8?,9?,10?,13+/m1/s1.
What are the key properties of methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate?
methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate has a molecular weight of 256.73 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,6S,8R)-3-chloro-1-methyl-4-oxotricyclo[4.4.0.02,8]decane-5-carboxylate is sourced from PubChem (CID 102585617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).