methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate

C22H27NO9 — CID 72744578

IUPACmethyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC(OC(=O)c2ccccc2)C(NC(C)=O)C(C(O)C2COC(C)(C)O2)O1
InChIInChI=1S/C22H27NO9/c1-12(24)23-17-14(31-20(26)13-8-6-5-7-9-13)10-15(21(27)28-4)30-19(17)18(25)16-11-29-22(2,3)32-16/h5-10,14,16-19,25H,11H2,1-4H3,(H,23,24)
InChIKeyFSTJPTQIOHZXSA-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.68
Rot. Bonds6

About methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 72744578) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID72744578
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Namemethyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC(OC(=O)c2ccccc2)C(NC(C)=O)C(C(O)C2COC(C)(C)O2)O1
InChIInChI=1S/C22H27NO9/c1-12(24)23-17-14(31-20(26)13-8-6-5-7-9-13)10-15(21(27)28-4)30-19(17)18(25)16-11-29-22(2,3)32-16/h5-10,14,16-19,25H,11H2,1-4H3,(H,23,24)
InChIKeyFSTJPTQIOHZXSA-UHFFFAOYSA-N
XLogP0.68
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 72744578) is methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC(OC(=O)c2ccccc2)C(NC(C)=O)C(C(O)C2COC(C)(C)O2)O1.
What is the InChIKey of methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is FSTJPTQIOHZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO9/c1-12(24)23-17-14(31-20(26)13-8-6-5-7-9-13)10-15(21(27)28-4)30-19(17)18(25)16-11-29-22(2,3)32-16/h5-10,14,16-19,25H,11H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 449.46 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-benzoyloxy-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)-hydroxymethyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 72744578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).