3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid

C15H17ClO4 — CID 115010184

IUPAC3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
SMILESO=C(O)CCc1c2c(c(Cl)c3c1OCCC3)OCCC2
InChIInChI=1S/C15H17ClO4/c16-13-11-4-2-7-19-14(11)10(5-6-12(17)18)9-3-1-8-20-15(9)13/h1-8H2,(H,17,18)
InChIKeyPCQAOGQWYYMZKC-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.01
Rot. Bonds3

About 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid

3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid (PubChem CID 115010184) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
PubChem CID115010184
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
SMILESO=C(O)CCc1c2c(c(Cl)c3c1OCCC3)OCCC2
InChIInChI=1S/C15H17ClO4/c16-13-11-4-2-7-19-14(11)10(5-6-12(17)18)9-3-1-8-20-15(9)13/h1-8H2,(H,17,18)
InChIKeyPCQAOGQWYYMZKC-UHFFFAOYSA-N
XLogP3.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)-N-methylmethanamine
CID 115010145
4-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)butan-2-one
CID 116986455
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanamine
CID 115010668
3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 117496459
3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)propanoic acid
CID 115010687
2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propan-1-ol
CID 117454568
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propan-2-amine
CID 115010670
(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanethiol
CID 116986482
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
3-(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117344506
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741
2-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-oxoacetic acid
CID 117424996

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid (CID 115010184) is 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid is O=C(O)CCc1c2c(c(Cl)c3c1OCCC3)OCCC2.
What is the InChIKey of 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
The InChIKey is PCQAOGQWYYMZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c16-13-11-4-2-7-19-14(11)10(5-6-12(17)18)9-3-1-8-20-15(9)13/h1-8H2,(H,17,18).
What are the key properties of 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid?
3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid is sourced from PubChem (CID 115010184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).