(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

C20H30O6S — CID 125462727

IUPAC(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CO[C@H]2C=CSC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C20H30O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,14-19,21-23H,2,4-6,11-13H2,(H,24,25)/b3-1-,8-7+/t14-,15-,16+,17+,18-,19+/m0/s1
InChIKeyYABYQSOYCHRWMY-SEXSZFCHSA-N
MW398.52 g/mol
LogP2.11
Rot. Bonds11

About (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (PubChem CID 125462727) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
PubChem CID125462727
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CO[C@H]2C=CSC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C20H30O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,14-19,21-23H,2,4-6,11-13H2,(H,24,25)/b3-1-,8-7+/t14-,15-,16+,17+,18-,19+/m0/s1
InChIKeyYABYQSOYCHRWMY-SEXSZFCHSA-N
XLogP2.11
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3R)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 125462728
(E)-7-[(1R,2R)-3,5-dihydroxy-2-[(1E)-3-hydroxyocta-1,7-dienyl]cyclopentyl]hept-5-enoic acid
CID 70567436
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 57042448
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid (CID 125462727) is (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)CO[C@H]2C=CSC2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is YABYQSOYCHRWMY-SEXSZFCHSA-N. The full InChI is InChI=1S/C20H30O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,14-19,21-23H,2,4-6,11-13H2,(H,24,25)/b3-1-,8-7+/t14-,15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 398.52 g/mol, XLogP of 2.11, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-[[(3S)-2,3-dihydrothiophen-3-yl]oxy]-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 125462727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).