(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H14Cl2O4 — CID 98153970

IUPAC(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)OCc2c(Cl)cccc2Cl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H14Cl2O4/c17-11-2-1-3-12(18)10(11)7-22-16(21)14-9-5-4-8(6-9)13(14)15(19)20/h1-5,8-9,13-14H,6-7H2,(H,19,20)/t8-,9-,13-,14-/m0/s1
InChIKeyYPNISUUULPSERE-WBRVRECLSA-N
MW341.19 g/mol
LogP3.56
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98153970) has the molecular formula C16H14Cl2O4 and a molecular weight of 341.19 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98153970
Molecular FormulaC16H14Cl2O4
Molecular Weight341.19 g/mol
Exact Mass340.03
IUPAC Name(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](C(=O)OCc2c(Cl)cccc2Cl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H14Cl2O4/c17-11-2-1-3-12(18)10(11)7-22-16(21)14-9-5-4-8(6-9)13(14)15(19)20/h1-5,8-9,13-14H,6-7H2,(H,19,20)/t8-,9-,13-,14-/m0/s1
InChIKeyYPNISUUULPSERE-WBRVRECLSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98153970) is (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](C(=O)OCc2c(Cl)cccc2Cl)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YPNISUUULPSERE-WBRVRECLSA-N. The full InChI is InChI=1S/C16H14Cl2O4/c17-11-2-1-3-12(18)10(11)7-22-16(21)14-9-5-4-8(6-9)13(14)15(19)20/h1-5,8-9,13-14H,6-7H2,(H,19,20)/t8-,9-,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 341.19 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2,6-dichlorophenyl)methoxycarbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98153970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).