[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate

C17H23NO6 — CID 10688318

IUPAC[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2O)c1C
InChIInChI=1S/C17H23NO6/c1-10-12(6-5-7-15(10)24-11(2)19)16(21)18-13-8-22-17(3,4)23-9-14(13)20/h5-7,13-14,20H,8-9H2,1-4H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyZUAQAELXHOKBBD-KBPBESRZSA-N
MW337.37 g/mol
LogP1.16
Rot. Bonds3

About [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate

[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 10688318) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID10688318
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2O)c1C
InChIInChI=1S/C17H23NO6/c1-10-12(6-5-7-15(10)24-11(2)19)16(21)18-13-8-22-17(3,4)23-9-14(13)20/h5-7,13-14,20H,8-9H2,1-4H3,(H,18,21)/t13-,14-/m0/s1
InChIKeyZUAQAELXHOKBBD-KBPBESRZSA-N
XLogP1.16
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate (CID 10688318) is [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2O)c1C.
What is the InChIKey of [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is ZUAQAELXHOKBBD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10-12(6-5-7-15(10)24-11(2)19)16(21)18-13-8-22-17(3,4)23-9-14(13)20/h5-7,13-14,20H,8-9H2,1-4H3,(H,18,21)/t13-,14-/m0/s1.
What are the key properties of [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 337.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5S,6R)-6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 10688318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).