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

C16H20O4 — CID 79428973

IUPAC3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C2CCCCC2O)COc2ccccc2C1
InChIInChI=1S/C16H20O4/c17-13-7-3-2-6-12(13)16(15(18)19)9-11-5-1-4-8-14(11)20-10-16/h1,4-5,8,12-13,17H,2-3,6-7,9-10H2,(H,18,19)
InChIKeyGSNBRMQFGZFTLK-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.24
Rot. Bonds2

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

3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid (PubChem CID 79428973) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid
PubChem CID79428973
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid
SMILESO=C(O)C1(C2CCCCC2O)COc2ccccc2C1
InChIInChI=1S/C16H20O4/c17-13-7-3-2-6-12(13)16(15(18)19)9-11-5-1-4-8-14(11)20-10-16/h1,4-5,8,12-13,17H,2-3,6-7,9-10H2,(H,18,19)
InChIKeyGSNBRMQFGZFTLK-UHFFFAOYSA-N
XLogP2.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid?
The IUPAC name of 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid (CID 79428973) is 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid is O=C(O)C1(C2CCCCC2O)COc2ccccc2C1.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid?
The InChIKey is GSNBRMQFGZFTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c17-13-7-3-2-6-12(13)16(15(18)19)9-11-5-1-4-8-14(11)20-10-16/h1,4-5,8,12-13,17H,2-3,6-7,9-10H2,(H,18,19).
What are the key properties of 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid?
3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-2,4-dihydrochromene-3-carboxylic acid is sourced from PubChem (CID 79428973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).