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

C18H25NO8S — CID 10787996

IUPAC[3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2OS(C)(=O)=O)c1C
InChIInChI=1S/C18H25NO8S/c1-11-13(7-6-8-15(11)26-12(2)20)17(21)19-14-9-24-18(3,4)25-10-16(14)27-28(5,22)23/h6-8,14,16H,9-10H2,1-5H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyZTJYOIGNPFHVOT-HOCLYGCPSA-N
MW415.46 g/mol
LogP1.15
Rot. Bonds5

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

[3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate (PubChem CID 10787996) has the molecular formula C18H25NO8S and a molecular weight of 415.46 g/mol. Its IUPAC name is [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate.

Molecular Properties

Compound Name[3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
PubChem CID10787996
Molecular FormulaC18H25NO8S
Molecular Weight415.46 g/mol
Exact Mass415.13
IUPAC Name[3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2OS(C)(=O)=O)c1C
InChIInChI=1S/C18H25NO8S/c1-11-13(7-6-8-15(11)26-12(2)20)17(21)19-14-9-24-18(3,4)25-10-16(14)27-28(5,22)23/h6-8,14,16H,9-10H2,1-5H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyZTJYOIGNPFHVOT-HOCLYGCPSA-N
XLogP1.15
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The IUPAC name of [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate (CID 10787996) is [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate.
What is the SMILES notation for [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The canonical SMILES for [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate is CC(=O)Oc1cccc(C(=O)N[C@H]2COC(C)(C)OC[C@@H]2OS(C)(=O)=O)c1C.
What is the InChIKey of [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
The InChIKey is ZTJYOIGNPFHVOT-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H25NO8S/c1-11-13(7-6-8-15(11)26-12(2)20)17(21)19-14-9-24-18(3,4)25-10-16(14)27-28(5,22)23/h6-8,14,16H,9-10H2,1-5H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate?
[3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate has a molecular weight of 415.46 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(5S,6R)-2,2-dimethyl-6-methylsulfonyloxy-1,3-dioxepan-5-yl]carbamoyl]-2-methylphenyl] acetate is sourced from PubChem (CID 10787996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).