[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate

C20H25NO6 — CID 11100846

IUPAC[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESC=CCN(C(C)=O)[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C20H25NO6/c1-4-10-21(13(2)22)17-18(26-14(3)23)16-12-25-20(27-16)19(17)24-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyTWUFUFKESXWQBU-UJMXGEILSA-N
MW375.42 g/mol
LogP1.66
Rot. Bonds7

About [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate

[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (PubChem CID 11100846) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
PubChem CID11100846
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
SMILESC=CCN(C(C)=O)[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(C)=O
InChIInChI=1S/C20H25NO6/c1-4-10-21(13(2)22)17-18(26-14(3)23)16-12-25-20(27-16)19(17)24-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyTWUFUFKESXWQBU-UJMXGEILSA-N
XLogP1.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 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 [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The IUPAC name of [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate (CID 11100846) is [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The canonical SMILES for [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is C=CCN(C(C)=O)[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
The InChIKey is TWUFUFKESXWQBU-UJMXGEILSA-N. The full InChI is InChI=1S/C20H25NO6/c1-4-10-21(13(2)22)17-18(26-14(3)23)16-12-25-20(27-16)19(17)24-11-15-8-6-5-7-9-15/h4-9,16-20H,1,10-12H2,2-3H3/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate?
[(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate has a molecular weight of 375.42 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S,5R)-3-[acetyl(prop-2-enyl)amino]-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate is sourced from PubChem (CID 11100846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).