(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol

C16H21ClO4 — CID 71157221

IUPAC(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C16H21ClO4/c1-10-14(16(20)8-15(10)19)6-5-12(18)9-21-13-4-2-3-11(17)7-13/h2-7,10,12,14-16,18-20H,8-9H2,1H3/b6-5+/t10-,12-,14-,15+,16-/m1/s1
InChIKeyQZCZACMHJAZFRE-WGCIHLIQSA-N
MW312.79 g/mol
LogP2.01
Rot. Bonds5

About (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol

(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol (PubChem CID 71157221) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
PubChem CID71157221
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol
SMILESC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C16H21ClO4/c1-10-14(16(20)8-15(10)19)6-5-12(18)9-21-13-4-2-3-11(17)7-13/h2-7,10,12,14-16,18-20H,8-9H2,1H3/b6-5+/t10-,12-,14-,15+,16-/m1/s1
InChIKeyQZCZACMHJAZFRE-WGCIHLIQSA-N
XLogP2.01
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R,5R)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-methylcyclopentane-1,3-diol
CID 71157349
4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxy-7-methoxyhept-2-enyl)cyclopentane-1,3-diol
CID 123827061
(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)-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
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
propan-2-yl 2-[4-[(1R,2R)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]but-2-enoxy]acetate
CID 91163340
(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
(E)-4-[tert-butyl(dimethyl)silyl]-1-(3-chlorophenoxy)but-3-en-2-ol
CID 139710033
2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]propyl nitrate
CID 91311641

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol (CID 71157221) is (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol is C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol?
The InChIKey is QZCZACMHJAZFRE-WGCIHLIQSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-10-14(16(20)8-15(10)19)6-5-12(18)9-21-13-4-2-3-11(17)7-13/h2-7,10,12,14-16,18-20H,8-9H2,1H3/b6-5+/t10-,12-,14-,15+,16-/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol?
(1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol has a molecular weight of 312.79 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-methylcyclopentane-1,3-diol is sourced from PubChem (CID 71157221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).