methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

C20H25NO6 — CID 46903802

IUPACmethyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17+,20-/m1/s1
InChIKeyRBGXSVUHPLBJIK-GKTLAZJLSA-N
MW375.42 g/mol
LogP1.98
Rot. Bonds6

About methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate

methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (PubChem CID 46903802) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
PubChem CID46903802
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namemethyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1
InChIInChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17+,20-/m1/s1
InChIKeyRBGXSVUHPLBJIK-GKTLAZJLSA-N
XLogP1.98
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate with MolForge

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Related Compounds

2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 46903348
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-benzylacetamide
CID 46903362
2-[(1S,3S,4aS,9aR)-6-[(2-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 46903368
methyl 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 46903945
methyl 2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 46904083
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 46903364
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 46903374
N-[(1S,3R,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]cyclobutanecarboxamide
CID 46903375
methyl 2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 46904233
2-[(1S,3S,4aS,9aR)-6-(dimethylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 46903347
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 46903356
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 46903371

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate (CID 46903802) is methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)CC4CC4)ccc3O[C@H]2[C@H](CO)O1.
What is the InChIKey of methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
The InChIKey is RBGXSVUHPLBJIK-GKTLAZJLSA-N. The full InChI is InChI=1S/C20H25NO6/c1-25-19(24)9-13-8-15-14-7-12(21-18(23)6-11-2-3-11)4-5-16(14)27-20(15)17(10-22)26-13/h4-5,7,11,13,15,17,20,22H,2-3,6,8-10H2,1H3,(H,21,23)/t13-,15+,17+,20-/m1/s1.
What are the key properties of methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate?
methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate has a molecular weight of 375.42 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R,4aS,9aR)-6-[(2-cyclopropylacetyl)amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate is sourced from PubChem (CID 46903802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).