4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium

C19H26N5O4+ — CID 11886091

IUPAC4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H25N5O4/c1-25-16-12-28-17-15(11-27-18(16)17)24-19(20-21-22-24)14-4-2-13(3-5-14)10-23-6-8-26-9-7-23/h2-5,15-18H,6-12H2,1H3/p+1/t15-,16+,17+,18+/m0/s1
InChIKeyULPSVYPBDZVTGN-BSDSXHPESA-O
MW388.45 g/mol
LogP-0.89
Rot. Bonds5

About 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium

4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium (PubChem CID 11886091) has the molecular formula C19H26N5O4+ and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium
PubChem CID11886091
Molecular FormulaC19H26N5O4+
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(C[NH+]2CCOCC2)cc1
InChIInChI=1S/C19H25N5O4/c1-25-16-12-28-17-15(11-27-18(16)17)24-19(20-21-22-24)14-4-2-13(3-5-14)10-23-6-8-26-9-7-23/h2-5,15-18H,6-12H2,1H3/p+1/t15-,16+,17+,18+/m0/s1
InChIKeyULPSVYPBDZVTGN-BSDSXHPESA-O
XLogP-0.89
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium?
The IUPAC name of 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium (CID 11886091) is 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium.
What is the SMILES notation for 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium?
The canonical SMILES for 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc(C[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium?
The InChIKey is ULPSVYPBDZVTGN-BSDSXHPESA-O. The full InChI is InChI=1S/C19H25N5O4/c1-25-16-12-28-17-15(11-27-18(16)17)24-19(20-21-22-24)14-4-2-13(3-5-14)10-23-6-8-26-9-7-23/h2-5,15-18H,6-12H2,1H3/p+1/t15-,16+,17+,18+/m0/s1.
What are the key properties of 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium?
4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium has a molecular weight of 388.45 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]tetrazol-5-yl]phenyl]methyl]morpholin-4-ium is sourced from PubChem (CID 11886091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).