3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid

C22H22O5 — CID 175212993

IUPAC3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1
InChIInChI=1S/C22H22O5/c1-3-4-17(12-22(23)24)16-6-8-18(9-7-16)25-13-19-14-26-20-10-5-15(2)11-21(20)27-19/h5-11,17,19H,12-14H2,1-2H3,(H,23,24)/t17?,19-/m0/s1
InChIKeyOEOJFZZPJJTZDM-NNBQYGFHSA-N
MW366.41 g/mol
LogP3.80
Rot. Bonds6

About 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid

3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 175212993) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID175212993
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1
InChIInChI=1S/C22H22O5/c1-3-4-17(12-22(23)24)16-6-8-18(9-7-16)25-13-19-14-26-20-10-5-15(2)11-21(20)27-19/h5-11,17,19H,12-14H2,1-2H3,(H,23,24)/t17?,19-/m0/s1
InChIKeyOEOJFZZPJJTZDM-NNBQYGFHSA-N
XLogP3.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid (CID 175212993) is 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C)cc3O2)cc1.
What is the InChIKey of 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OEOJFZZPJJTZDM-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H22O5/c1-3-4-17(12-22(23)24)16-6-8-18(9-7-16)25-13-19-14-26-20-10-5-15(2)11-21(20)27-19/h5-11,17,19H,12-14H2,1-2H3,(H,23,24)/t17?,19-/m0/s1.
What are the key properties of 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid?
3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 366.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 175212993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).