2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

C19H20O8 — CID 91385080

IUPAC2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(C(O)C(O)(O)C(O)O)c1ccccc1CO2
InChIInChI=1S/C19H20O8/c20-15(21)8-10-5-6-14-13(7-10)16(17(22)19(25,26)18(23)24)12-4-2-1-3-11(12)9-27-14/h1-7,16-18,22-26H,8-9H2,(H,20,21)
InChIKeyBHJREAREBMOZDC-UHFFFAOYSA-N
MW376.36 g/mol
LogP-0.31
Rot. Bonds5

About 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid

2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (PubChem CID 91385080) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
PubChem CID91385080
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)C(C(O)C(O)(O)C(O)O)c1ccccc1CO2
InChIInChI=1S/C19H20O8/c20-15(21)8-10-5-6-14-13(7-10)16(17(22)19(25,26)18(23)24)12-4-2-1-3-11(12)9-27-14/h1-7,16-18,22-26H,8-9H2,(H,20,21)
InChIKeyBHJREAREBMOZDC-UHFFFAOYSA-N
XLogP-0.31
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The IUPAC name of 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid (CID 91385080) is 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The canonical SMILES for 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is O=C(O)Cc1ccc2c(c1)C(C(O)C(O)(O)C(O)O)c1ccccc1CO2.
What is the InChIKey of 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
The InChIKey is BHJREAREBMOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c20-15(21)8-10-5-6-14-13(7-10)16(17(22)19(25,26)18(23)24)12-4-2-1-3-11(12)9-27-14/h1-7,16-18,22-26H,8-9H2,(H,20,21).
What are the key properties of 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid?
2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid has a molecular weight of 376.36 g/mol, XLogP of -0.31, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1,2,2,3,3-pentahydroxypropyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]acetic acid is sourced from PubChem (CID 91385080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).