methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C21H35NO10 — CID 11597817

IUPACmethyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@@]1(C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)O[C@H]1CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO10/c1-19(2,3)32-18(26)22-11(17(25)27-6)7-21(14(9-23)30-21)8-12-15(24)16-13(10-28-12)29-20(4,5)31-16/h11-16,23-24H,7-10H2,1-6H3,(H,22,26)/t11-,12+,13+,14-,15-,16+,21-/m0/s1
InChIKeyHQIQRQBJHJVFLS-DZTHKREVSA-N
MW461.51 g/mol
LogP0.24
Rot. Bonds7

About methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 11597817) has the molecular formula C21H35NO10 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID11597817
Molecular FormulaC21H35NO10
Molecular Weight461.51 g/mol
Exact Mass461.23
IUPAC Namemethyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](C[C@@]1(C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)O[C@H]1CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H35NO10/c1-19(2,3)32-18(26)22-11(17(25)27-6)7-21(14(9-23)30-21)8-12-15(24)16-13(10-28-12)29-20(4,5)31-16/h11-16,23-24H,7-10H2,1-6H3,(H,22,26)/t11-,12+,13+,14-,15-,16+,21-/m0/s1
InChIKeyHQIQRQBJHJVFLS-DZTHKREVSA-N
XLogP0.24
TPSA145.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 11597817) is methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](C[C@@]1(C[C@H]2OC[C@H]3OC(C)(C)O[C@H]3[C@H]2O)O[C@H]1CO)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is HQIQRQBJHJVFLS-DZTHKREVSA-N. The full InChI is InChI=1S/C21H35NO10/c1-19(2,3)32-18(26)22-11(17(25)27-6)7-21(14(9-23)30-21)8-12-15(24)16-13(10-28-12)29-20(4,5)31-16/h11-16,23-24H,7-10H2,1-6H3,(H,22,26)/t11-,12+,13+,14-,15-,16+,21-/m0/s1.
What are the key properties of methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 461.51 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S,3S)-2-[[(3aR,6R,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl]-3-(hydroxymethyl)oxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 11597817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).