methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate

C18H23NO6 — CID 11911594

IUPACmethyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-22-16(21)8-7-15(20)19-13-10-24-18-14(11-25-17(13)18)23-9-12-5-3-2-4-6-12/h2-6,13-14,17-18H,7-11H2,1H3,(H,19,20)/t13-,14+,17+,18+/m0/s1
InChIKeyLCBUVPXZFYGAQK-MJSCVDMRSA-N
MW349.38 g/mol
LogP0.81
Rot. Bonds7

About methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate

methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate (PubChem CID 11911594) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
PubChem CID11911594
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C18H23NO6/c1-22-16(21)8-7-15(20)19-13-10-24-18-14(11-25-17(13)18)23-9-12-5-3-2-4-6-12/h2-6,13-14,17-18H,7-11H2,1H3,(H,19,20)/t13-,14+,17+,18+/m0/s1
InChIKeyLCBUVPXZFYGAQK-MJSCVDMRSA-N
XLogP0.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate (CID 11911594) is methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1.
What is the InChIKey of methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate?
The InChIKey is LCBUVPXZFYGAQK-MJSCVDMRSA-N. The full InChI is InChI=1S/C18H23NO6/c1-22-16(21)8-7-15(20)19-13-10-24-18-14(11-25-17(13)18)23-9-12-5-3-2-4-6-12/h2-6,13-14,17-18H,7-11H2,1H3,(H,19,20)/t13-,14+,17+,18+/m0/s1.
What are the key properties of methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate?
methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate has a molecular weight of 349.38 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 11911594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).