2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid

C11H11ClO6 — CID 117439101

IUPAC2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(O)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H11ClO6/c12-5-4-6-10(18-3-1-2-17-6)7(8(5)13)9(14)11(15)16/h4,9,13-14H,1-3H2,(H,15,16)
InChIKeyXNFMPEOPNTWJHD-UHFFFAOYSA-N
MW274.66 g/mol
LogP1.32
Rot. Bonds2

About 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid

2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid (PubChem CID 117439101) has the molecular formula C11H11ClO6 and a molecular weight of 274.66 g/mol. Its IUPAC name is 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
PubChem CID117439101
Molecular FormulaC11H11ClO6
Molecular Weight274.66 g/mol
Exact Mass274.02
IUPAC Name2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1c(O)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C11H11ClO6/c12-5-4-6-10(18-3-1-2-17-6)7(8(5)13)9(14)11(15)16/h4,9,13-14H,1-3H2,(H,15,16)
InChIKeyXNFMPEOPNTWJHD-UHFFFAOYSA-N
XLogP1.32
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid with MolForge

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Related Compounds

8-chloro-6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400570
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988
2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117464334
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
1-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117425412
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
3-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)butanal
CID 117394946
2-acetamido-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
CID 63702927
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117411285
8-chloro-6-(3-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117400373
2-amino-2-(6-chloro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 117403201

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid (CID 117439101) is 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid is O=C(O)C(O)c1c(O)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid?
The InChIKey is XNFMPEOPNTWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO6/c12-5-4-6-10(18-3-1-2-17-6)7(8(5)13)9(14)11(15)16/h4,9,13-14H,1-3H2,(H,15,16).
What are the key properties of 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid?
2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid has a molecular weight of 274.66 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).