(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15O4- — CID 18389504

IUPAC(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/p-1/t11-,12-,13+,14+/m0/s1
InChIKeyZYHNWUUZQVZDNM-IGQOVBAYSA-M
MW271.29 g/mol
LogP0.92
Rot. Bonds4

About (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 18389504) has the molecular formula C16H15O4- and a molecular weight of 271.29 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID18389504
Molecular FormulaC16H15O4-
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/p-1/t11-,12-,13+,14+/m0/s1
InChIKeyZYHNWUUZQVZDNM-IGQOVBAYSA-M
XLogP0.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 18389504) is (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C([O-])[C@H]1[C@H](C(=O)OCc2ccccc2)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZYHNWUUZQVZDNM-IGQOVBAYSA-M. The full InChI is InChI=1S/C16H16O4/c17-15(18)13-11-6-7-12(8-11)14(13)16(19)20-9-10-4-2-1-3-5-10/h1-7,11-14H,8-9H2,(H,17,18)/p-1/t11-,12-,13+,14+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 271.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-phenylmethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 18389504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).