(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one

C14H18N2O5 — CID 11208623

IUPAC(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
SMILESO=C1N[C@@H]2[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C14H18N2O5/c17-7-9(18)12-11(19)10-13(21-12)16(14(20)15-10)6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,20)/t9-,10-,11-,12-,13+/m1/s1
InChIKeyAPCVZXMPFKISAK-VEGXAWMVSA-N
MW294.31 g/mol
LogP-0.98
Rot. Bonds4

About (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one

(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one (PubChem CID 11208623) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
PubChem CID11208623
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
SMILESO=C1N[C@@H]2[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C14H18N2O5/c17-7-9(18)12-11(19)10-13(21-12)16(14(20)15-10)6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,20)/t9-,10-,11-,12-,13+/m1/s1
InChIKeyAPCVZXMPFKISAK-VEGXAWMVSA-N
XLogP-0.98
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one with MolForge

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Related Compounds

2-[[(3S,3aR,6R,6aS)-3-(benzylcarbamoylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetamide
CID 11883285
1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(phenylmethyl)aminomethyl-, 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545977
(3aS,5S,6R,6aR)-3-(2-tert-butyl-6-methylphenyl)-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one
CID 101742149
(3aS,6R,6aR)-1-benzyl-6-hydroxy-3a,5,6,6a-tetrahydro-3H-furo[2,3-d]imidazole-2-thione
CID 139044459
1,4:3,6-dianhydro-2-deoxy-2-{[N-(4-fluorobenzyl)-N-methylglycyl]amino}-D-mannitol
CID 156584536
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 28962189
(3R,3aS,6aR)-N-benzyl-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134689208
(3R,3aS,6aR)-N-benzyl-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134689950
(3R,3aS,6aR)-N-benzyl-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-1-carboxamide
CID 134690471
N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 58543424
N-[[1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 76818359
1-benzyl-3-cyclohexyl-1-((3S,3aR,6R,6aR)-6-hydroxy-hexahydro-furo[3,2-b]furan-3-yl)-urea
CID 90285329

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one?
The IUPAC name of (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one (CID 11208623) is (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one.
What is the SMILES notation for (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one?
The canonical SMILES for (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one is O=C1N[C@@H]2[C@@H](O)[C@@H]([C@H](O)CO)O[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one?
The InChIKey is APCVZXMPFKISAK-VEGXAWMVSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-7-9(18)12-11(19)10-13(21-12)16(14(20)15-10)6-8-4-2-1-3-5-8/h1-5,9-13,17-19H,6-7H2,(H,15,20)/t9-,10-,11-,12-,13+/m1/s1.
What are the key properties of (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one?
(3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one has a molecular weight of 294.31 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aR)-3-benzyl-5-[(1R)-1,2-dihydroxyethyl]-6-hydroxy-3a,5,6,6a-tetrahydro-1H-furo[2,3-d]imidazol-2-one is sourced from PubChem (CID 11208623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).