3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid

C34H34O7 — CID 18533875

IUPAC3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-33(36)31-29(37-21-25-13-5-1-6-14-25)30(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)34(41-31)40-24-28-19-11-4-12-20-28/h1-20,29-32,34H,21-24H2,(H,35,36)
InChIKeyDZTFRMXHQHBJOQ-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.77
Rot. Bonds13

About 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid

3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid (PubChem CID 18533875) has the molecular formula C34H34O7 and a molecular weight of 554.64 g/mol. Its IUPAC name is 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
PubChem CID18533875
Molecular FormulaC34H34O7
Molecular Weight554.64 g/mol
Exact Mass554.23
IUPAC Name3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid
SMILESO=C(O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H34O7/c35-33(36)31-29(37-21-25-13-5-1-6-14-25)30(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)34(41-31)40-24-28-19-11-4-12-20-28/h1-20,29-32,34H,21-24H2,(H,35,36)
InChIKeyDZTFRMXHQHBJOQ-UHFFFAOYSA-N
XLogP5.77
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid (CID 18533875) is 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid is O=C(O)C1OC(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid?
The InChIKey is DZTFRMXHQHBJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O7/c35-33(36)31-29(37-21-25-13-5-1-6-14-25)30(38-22-26-15-7-2-8-16-26)32(39-23-27-17-9-3-10-18-27)34(41-31)40-24-28-19-11-4-12-20-28/h1-20,29-32,34H,21-24H2,(H,35,36).
What are the key properties of 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid?
3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid has a molecular weight of 554.64 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrakis(phenylmethoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 18533875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).