(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol

C22H33NO3 — CID 59951921

IUPAC(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
SMILESCCCC/C=C\C[C@H]1[C@@H](O)CN[C@@H]1/C=C/[C@@H](O)COc1cccc(C)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-11-20-21(23-15-22(20)25)13-12-18(24)16-26-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-25H,3-5,11,15-16H2,1-2H3/b7-6-,13-12+/t18-,20-,21-,22+/m1/s1
InChIKeySHNXWKNTWHVOAX-AJLJIUBZSA-N
MW359.51 g/mol
LogP3.38
Rot. Bonds10

About (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol

(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol (PubChem CID 59951921) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
PubChem CID59951921
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol
SMILESCCCC/C=C\C[C@H]1[C@@H](O)CN[C@@H]1/C=C/[C@@H](O)COc1cccc(C)c1
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-11-20-21(23-15-22(20)25)13-12-18(24)16-26-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-25H,3-5,11,15-16H2,1-2H3/b7-6-,13-12+/t18-,20-,21-,22+/m1/s1
InChIKeySHNXWKNTWHVOAX-AJLJIUBZSA-N
XLogP3.38
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-hept-2-enyl]-5-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]oxolan-3-ol
CID 18718299
(E)-7-[(1R,2S)-2-hydroxy-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58218958
7-[(1R,2S)-2-hydroxy-5-[3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123430981
4-fluoro-2-[(E)-hept-3-enyl]-3-[(E)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]cyclopentan-1-ol
CID 22951145
4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oct-2-enylcyclopentane-1,3-diol
CID 123508155
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
(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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123773671
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 (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol (CID 59951921) is (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol is CCCC/C=C\C[C@H]1[C@@H](O)CN[C@@H]1/C=C/[C@@H](O)COc1cccc(C)c1.
What is the InChIKey of (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol?
The InChIKey is SHNXWKNTWHVOAX-AJLJIUBZSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-6-7-11-20-21(23-15-22(20)25)13-12-18(24)16-26-19-10-8-9-17(2)14-19/h6-10,12-14,18,20-25H,3-5,11,15-16H2,1-2H3/b7-6-,13-12+/t18-,20-,21-,22+/m1/s1.
What are the key properties of (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol?
(3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol has a molecular weight of 359.51 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-4-[(Z)-hept-2-enyl]-5-[(E,3R)-3-hydroxy-4-(3-methylphenoxy)but-1-enyl]pyrrolidin-3-ol is sourced from PubChem (CID 59951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).