[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate

C16H15ClO5 — CID 67830528

IUPAC[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CC=CC[C@H]1C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c17-11-7-5-10(6-8-11)13(18)9-14(19)12-3-1-2-4-15(12)22-16(20)21/h1-2,5-8,12,15H,3-4,9H2,(H,20,21)/t12-,15-/m0/s1
InChIKeyKGHHTNNBUUXXDO-WFASDCNBSA-N
MW322.74 g/mol
LogP3.51
Rot. Bonds5

About [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate

[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate (PubChem CID 67830528) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate
PubChem CID67830528
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CC=CC[C@H]1C(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c17-11-7-5-10(6-8-11)13(18)9-14(19)12-3-1-2-4-15(12)22-16(20)21/h1-2,5-8,12,15H,3-4,9H2,(H,20,21)/t12-,15-/m0/s1
InChIKeyKGHHTNNBUUXXDO-WFASDCNBSA-N
XLogP3.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 1217354
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013
1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione
CID 86722002
6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4744770
methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
6-benzoyloxycyclohex-3-ene-1-carboxylic acid
CID 14484452
4-amino-1-(4-chlorophenyl)butane-1,3-dione
CID 70490011
6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 123686628
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
5-(4-chlorophenyl)-3,5-dioxo-N-phenylpentanamide
CID 45103866
2-[2-(4-chlorophenyl)-2-oxoethoxy]acetic acid
CID 61328747

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate?
The IUPAC name of [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate (CID 67830528) is [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate.
What is the SMILES notation for [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate?
The canonical SMILES for [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate is O=C(O)O[C@H]1CC=CC[C@H]1C(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate?
The InChIKey is KGHHTNNBUUXXDO-WFASDCNBSA-N. The full InChI is InChI=1S/C16H15ClO5/c17-11-7-5-10(6-8-11)13(18)9-14(19)12-3-1-2-4-15(12)22-16(20)21/h1-2,5-8,12,15H,3-4,9H2,(H,20,21)/t12-,15-/m0/s1.
What are the key properties of [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate?
[(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate has a molecular weight of 322.74 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-6-[3-(4-chlorophenyl)-3-oxopropanoyl]cyclohex-3-en-1-yl] hydrogen carbonate is sourced from PubChem (CID 67830528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).