(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol

C17H22ClNO4 — CID 59951940

IUPAC(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
SMILESCN1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO4/c1-19-9-16-14(8-17(21)23-16)15(19)6-5-12(20)10-22-13-4-2-3-11(18)7-13/h2-7,12,14-17,20-21H,8-10H2,1H3/b6-5+/t12-,14-,15-,16+,17?/m1/s1
InChIKeyHRSIYKOFDDLQQJ-RAWSTTNBSA-N
MW339.82 g/mol
LogP1.67
Rot. Bonds5

About (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol

(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol (PubChem CID 59951940) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
PubChem CID59951940
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
SMILESCN1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO4/c1-19-9-16-14(8-17(21)23-16)15(19)6-5-12(20)10-22-13-4-2-3-11(18)7-13/h2-7,12,14-17,20-21H,8-10H2,1H3/b6-5+/t12-,14-,15-,16+,17?/m1/s1
InChIKeyHRSIYKOFDDLQQJ-RAWSTTNBSA-N
XLogP1.67
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol with MolForge

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Related Compounds

4-[(E)-3-(2,3-dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol
CID 20642500
(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157221
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750783
(2Z,5E)-7-[(2R)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hepta-2,5-dienoic acid
CID 6435211
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
CID 139710033
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 167222943
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 59938277

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol?
The IUPAC name of (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol (CID 59951940) is (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol.
What is the SMILES notation for (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol?
The canonical SMILES for (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol is CN1C[C@@H]2OC(O)C[C@@H]2[C@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1.
What is the InChIKey of (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol?
The InChIKey is HRSIYKOFDDLQQJ-RAWSTTNBSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-19-9-16-14(8-17(21)23-16)15(19)6-5-12(20)10-22-13-4-2-3-11(18)7-13/h2-7,12,14-17,20-21H,8-10H2,1H3/b6-5+/t12-,14-,15-,16+,17?/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol?
(3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol has a molecular weight of 339.82 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-ol is sourced from PubChem (CID 59951940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).