(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid

C14H18O5 — CID 114207334

IUPAC(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
SMILESCC1COc2ccc([C@H](O)CCC(=O)O)cc2OC1
InChIInChI=1S/C14H18O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2,4,6,9,11,15H,3,5,7-8H2,1H3,(H,16,17)/t9?,11-/m1/s1
InChIKeyOCACUPHNVUBICX-HCCKASOXSA-N
MW266.29 g/mol
LogP1.99
Rot. Bonds4

About (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid

(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid (PubChem CID 114207334) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
PubChem CID114207334
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
SMILESCC1COc2ccc([C@H](O)CCC(=O)O)cc2OC1
InChIInChI=1S/C14H18O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2,4,6,9,11,15H,3,5,7-8H2,1H3,(H,16,17)/t9?,11-/m1/s1
InChIKeyOCACUPHNVUBICX-HCCKASOXSA-N
XLogP1.99
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid with MolForge

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Related Compounds

2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
2,2,3,3-tetrafluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 79659836
(2,2-dimethylcyclopropyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107002531
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoropentan-1-ol
CID 115515355
1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
CID 64733075
(2,2-dimethylcyclopentyl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
CID 107181761
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethoxy]acetic acid
CID 61328984
5-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(2-hydroxyethylamino)pentanoic acid
CID 82348779

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The IUPAC name of (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid (CID 114207334) is (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid.
What is the SMILES notation for (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The canonical SMILES for (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid is CC1COc2ccc([C@H](O)CCC(=O)O)cc2OC1.
What is the InChIKey of (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
The InChIKey is OCACUPHNVUBICX-HCCKASOXSA-N. The full InChI is InChI=1S/C14H18O5/c1-9-7-18-12-4-2-10(6-13(12)19-8-9)11(15)3-5-14(16)17/h2,4,6,9,11,15H,3,5,7-8H2,1H3,(H,16,17)/t9?,11-/m1/s1.
What are the key properties of (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid?
(4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid is sourced from PubChem (CID 114207334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).