2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid

C15H18O4 — CID 82624154

IUPAC2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid
SMILESCC1Cc2ccc3c(c2O1)OCCCC3CC(=O)O
InChIInChI=1S/C15H18O4/c1-9-7-11-4-5-12-10(8-13(16)17)3-2-6-18-15(12)14(11)19-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyJTYJKTDHSARRHH-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.74
Rot. Bonds2

About 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid

2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid (PubChem CID 82624154) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid
PubChem CID82624154
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid
SMILESCC1Cc2ccc3c(c2O1)OCCCC3CC(=O)O
InChIInChI=1S/C15H18O4/c1-9-7-11-4-5-12-10(8-13(16)17)3-2-6-18-15(12)14(11)19-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17)
InChIKeyJTYJKTDHSARRHH-UHFFFAOYSA-N
XLogP2.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid with MolForge

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Related Compounds

7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid
CID 82624445
(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 26600774
2-(1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinolin-11-yl)acetic acid
CID 82626268
2-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 68629787
2-(6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)acetic acid
CID 82083096
2-(7-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 82543452
2-[6-(dimethylamino)-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 83824130
7-methyl-6,7-dihydrofuro[3,2-g][1,3]benzodioxole
CID 86150963
2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 59021811
2-(3,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84622890
2-(7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 82543388
2-(1-methyl-2,3,4,8,9,10-hexahydropyrano[2,3-h]quinolin-10-yl)acetic acid
CID 82623990

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid?
The IUPAC name of 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid (CID 82624154) is 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid is CC1Cc2ccc3c(c2O1)OCCCC3CC(=O)O.
What is the InChIKey of 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid?
The InChIKey is JTYJKTDHSARRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-7-11-4-5-12-10(8-13(16)17)3-2-6-18-15(12)14(11)19-9/h4-5,9-10H,2-3,6-8H2,1H3,(H,16,17).
What are the key properties of 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid?
2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid has a molecular weight of 262.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid is sourced from PubChem (CID 82624154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).