4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid

C17H22O4 — CID 79423249

IUPAC4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(C2CCCCCC2O)CCOc2ccccc21
InChIInChI=1S/C17H22O4/c18-14-8-3-1-2-6-12(14)17(16(19)20)10-11-21-15-9-5-4-7-13(15)17/h4-5,7,9,12,14,18H,1-3,6,8,10-11H2,(H,19,20)
InChIKeyOKLUCPDNYLHHRN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.73
Rot. Bonds2

About 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid

4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 79423249) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid
PubChem CID79423249
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid
SMILESO=C(O)C1(C2CCCCCC2O)CCOc2ccccc21
InChIInChI=1S/C17H22O4/c18-14-8-3-1-2-6-12(14)17(16(19)20)10-11-21-15-9-5-4-7-13(15)17/h4-5,7,9,12,14,18H,1-3,6,8,10-11H2,(H,19,20)
InChIKeyOKLUCPDNYLHHRN-UHFFFAOYSA-N
XLogP2.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid (CID 79423249) is 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid is O=C(O)C1(C2CCCCCC2O)CCOc2ccccc21.
What is the InChIKey of 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is OKLUCPDNYLHHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c18-14-8-3-1-2-6-12(14)17(16(19)20)10-11-21-15-9-5-4-7-13(15)17/h4-5,7,9,12,14,18H,1-3,6,8,10-11H2,(H,19,20).
What are the key properties of 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid?
4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxycycloheptyl)-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 79423249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).