methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C21H27NO8 — CID 11683220

IUPACmethyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C(OC(C)=O)C(=O)NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H27NO8/c1-12(23)27-19(20(25)22-11-13-8-6-5-7-9-13)17-18-16(29-21(2,3)30-18)14(28-17)10-15(24)26-4/h5-9,14,16-19H,10-11H2,1-4H3,(H,22,25)/t14-,16-,17-,18-,19?/m0/s1
InChIKeyFRYXSOASZNWRLB-LPDACBTHSA-N
MW421.45 g/mol
LogP1.09
Rot. Bonds7

About methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 11683220) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID11683220
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Namemethyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](C(OC(C)=O)C(=O)NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H27NO8/c1-12(23)27-19(20(25)22-11-13-8-6-5-7-9-13)17-18-16(29-21(2,3)30-18)14(28-17)10-15(24)26-4/h5-9,14,16-19H,10-11H2,1-4H3,(H,22,25)/t14-,16-,17-,18-,19?/m0/s1
InChIKeyFRYXSOASZNWRLB-LPDACBTHSA-N
XLogP1.09
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 11683220) is methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is COC(=O)C[C@@H]1O[C@H](C(OC(C)=O)C(=O)NCc2ccccc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is FRYXSOASZNWRLB-LPDACBTHSA-N. The full InChI is InChI=1S/C21H27NO8/c1-12(23)27-19(20(25)22-11-13-8-6-5-7-9-13)17-18-16(29-21(2,3)30-18)14(28-17)10-15(24)26-4/h5-9,14,16-19H,10-11H2,1-4H3,(H,22,25)/t14-,16-,17-,18-,19?/m0/s1.
What are the key properties of methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 421.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4S,6S,6aS)-4-[1-acetyloxy-2-(benzylamino)-2-oxoethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 11683220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).