(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H16O4 — CID 171393614

IUPAC(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=Cc1cc(COC(=O)C2CC3C=CC2C3)ccc1O
InChIInChI=1S/C16H16O4/c17-8-13-6-11(2-4-15(13)18)9-20-16(19)14-7-10-1-3-12(14)5-10/h1-4,6,8,10,12,14,18H,5,7,9H2
InChIKeyJFHTVWVHYSGIOW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.46
Rot. Bonds4

About (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 171393614) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID171393614
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=Cc1cc(COC(=O)C2CC3C=CC2C3)ccc1O
InChIInChI=1S/C16H16O4/c17-8-13-6-11(2-4-15(13)18)9-20-16(19)14-7-10-1-3-12(14)5-10/h1-4,6,8,10,12,14,18H,5,7,9H2
InChIKeyJFHTVWVHYSGIOW-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-difluorophenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146517013
(4-cyanophenyl)methyl (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556460
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 67291620
[3,5-di(carbazol-9-yl)phenyl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59638329
ethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10899051
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
2,2,2-trifluoroethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023936
[4-hydroxy-3,3-bis(hydroxymethyl)butyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 174980269
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
[2-(dibenzylamino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23740509

Frequently Asked Questions

What is the IUPAC name of (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 171393614) is (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=Cc1cc(COC(=O)C2CC3C=CC2C3)ccc1O.
What is the InChIKey of (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JFHTVWVHYSGIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c17-8-13-6-11(2-4-15(13)18)9-20-16(19)14-7-10-1-3-12(14)5-10/h1-4,6,8,10,12,14,18H,5,7,9H2.
What are the key properties of (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-4-hydroxyphenyl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 171393614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).