7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid

C21H30O4S2 — CID 90760295

IUPAC7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(SC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)s1
InChIInChI=1S/C21H30O4S2/c1-15-8-13-21(27-15)26-14-17(22)11-9-16-10-12-19(23)18(16)6-4-2-3-5-7-20(24)25/h2,4,8-9,11,13,16-19,22-23H,3,5-7,10,12,14H2,1H3,(H,24,25)/t16-,17+,18+,19?/m0/s1
InChIKeyRHCJYEGIZSSXSM-JCIRIWACSA-N
MW410.60 g/mol
LogP4.65
Rot. Bonds11

About 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid

7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 90760295) has the molecular formula C21H30O4S2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID90760295
Molecular FormulaC21H30O4S2
Molecular Weight410.60 g/mol
Exact Mass410.16
IUPAC Name7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCc1ccc(SC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)s1
InChIInChI=1S/C21H30O4S2/c1-15-8-13-21(27-15)26-14-17(22)11-9-16-10-12-19(23)18(16)6-4-2-3-5-7-20(24)25/h2,4,8-9,11,13,16-19,22-23H,3,5-7,10,12,14H2,1H3,(H,24,25)/t16-,17+,18+,19?/m0/s1
InChIKeyRHCJYEGIZSSXSM-JCIRIWACSA-N
XLogP4.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(Z)-7-[2-hydroxy-5-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enoic acid
CID 67816140
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-ethyl-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91147126
7-[(1R,2R)-2-[(3S)-5-(4-bromo-3-methylphenyl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 91175606
(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
7-[(1R,2S,5R)-2-hydroxy-5-(3-hydroxy-4-methylhept-1-enyl)cyclopentyl]hept-5-enoic acid
CID 57008385
(Z)-7-[(2R)-2-[(E,3R)-4-(4-chlorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6434263
(E)-7-[2-[(Z)-4-ethyl-3-hydroxyoct-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 149434844
(Z)-7-[(1R,2R)-2-[(E)-4-(4-bromo-5-methylthiophen-2-yl)-3-oxobut-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 58806910
(Z)-7-[(1R,3R,5S)-2-[(E,3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 70901928
7-[(1R,2R)-2-[6-(4-bromo-5-methylthiophen-2-yl)-3-oxohex-1-enyl]-5-hydroxycyclopentyl]hept-5-enoic acid
CID 123235478
8-[(2R)-2-[(3S)-5-(4-bromo-5-methylthiophen-2-yl)-3-hydroxypent-1-enyl]-5-hydroxycyclopentyl]oct-6-en-2-one
CID 90977423

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid (CID 90760295) is 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid is Cc1ccc(SC[C@H](O)C=C[C@H]2CCC(O)[C@@H]2CC=CCCCC(=O)O)s1.
What is the InChIKey of 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is RHCJYEGIZSSXSM-JCIRIWACSA-N. The full InChI is InChI=1S/C21H30O4S2/c1-15-8-13-21(27-15)26-14-17(22)11-9-16-10-12-19(23)18(16)6-4-2-3-5-7-20(24)25/h2,4,8-9,11,13,16-19,22-23H,3,5-7,10,12,14H2,1H3,(H,24,25)/t16-,17+,18+,19?/m0/s1.
What are the key properties of 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 410.60 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-hydroxy-5-[(3R)-3-hydroxy-4-(5-methylthiophen-2-yl)sulfanylbut-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90760295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).