2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

C23H25NO8 — CID 69287608

IUPAC2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1C(OC(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25NO8/c1-2-28-17-6-4-14(12-23(21(25)26)8-3-9-31-23)10-16(17)20(32-22(24)27)15-5-7-18-19(11-15)30-13-29-18/h4-7,10-11,20H,2-3,8-9,12-13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyHFSBEOBRIUBLLS-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.17
Rot. Bonds8

About 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid

2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 69287608) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
PubChem CID69287608
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Name2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid
SMILESCCOc1ccc(CC2(C(=O)O)CCCO2)cc1C(OC(N)=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25NO8/c1-2-28-17-6-4-14(12-23(21(25)26)8-3-9-31-23)10-16(17)20(32-22(24)27)15-5-7-18-19(11-15)30-13-29-18/h4-7,10-11,20H,2-3,8-9,12-13H2,1H3,(H2,24,27)(H,25,26)
InChIKeyHFSBEOBRIUBLLS-UHFFFAOYSA-N
XLogP3.17
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid (CID 69287608) is 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is CCOc1ccc(CC2(C(=O)O)CCCO2)cc1C(OC(N)=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is HFSBEOBRIUBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO8/c1-2-28-17-6-4-14(12-23(21(25)26)8-3-9-31-23)10-16(17)20(32-22(24)27)15-5-7-18-19(11-15)30-13-29-18/h4-7,10-11,20H,2-3,8-9,12-13H2,1H3,(H2,24,27)(H,25,26).
What are the key properties of 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid?
2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 443.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1,3-benzodioxol-5-yl(carbamoyloxy)methyl]-4-ethoxyphenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 69287608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).