6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

C19H32O4S — CID 18395431

IUPAC6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=CC[C@H]1O
InChIInChI=1S/C19H32O4S/c1-2-3-5-8-15(20)10-11-16-17(21)12-13-18(16)24-14-7-4-6-9-19(22)23/h10-11,13,15-17,20-21H,2-9,12,14H2,1H3,(H,22,23)/b11-10+/t15-,16-,17+/m0/s1
InChIKeyWYQOLZCUIILXHP-SKSWYFMVSA-N
MW356.53 g/mol
LogP4.13
Rot. Bonds13

About 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (PubChem CID 18395431) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.

Molecular Properties

Compound Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
PubChem CID18395431
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
SMILESCCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=CC[C@H]1O
InChIInChI=1S/C19H32O4S/c1-2-3-5-8-15(20)10-11-16-17(21)12-13-18(16)24-14-7-4-6-9-19(22)23/h10-11,13,15-17,20-21H,2-9,12,14H2,1H3,(H,22,23)/b11-10+/t15-,16-,17+/m0/s1
InChIKeyWYQOLZCUIILXHP-SKSWYFMVSA-N
XLogP4.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.13
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'}

Analyze 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-propanoyloxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883761
methyl 6-[(4R,5S)-4-hydroxy-5-[(3S,5R)-3-hydroxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
CID 57037234
6-[(4R,5S)-2-but-2-enoyloxy-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid
CID 56981433
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-propan-2-ylcyclopenten-1-yl]heptanoic acid
CID 57209627
7-[(4R,5R)-2-cyclopropyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57163336
7-[(4R,5R)-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]-2-pentylcyclopenten-1-yl]heptanoic acid
CID 57275456
(E,8S)-8-hydroxy-10-[(1S,2R,3R)-3-hydroxy-5-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116223
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]-2-(4-methylbenzoyl)oxycyclopenten-1-yl]sulfanylhexanoic acid
CID 22883762
7-[(1R,2R)-2-[(Z,3S)-3-hydroxyoct-1-enyl]-3,5-dioxocyclopentyl]heptanoic acid
CID 125183280
(E,6S)-6-hydroxy-8-[(1R,2S,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]oct-7-enoic acid
CID 171116174
5-[(1R,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]pentanoic acid
CID 171116238
7-[(4R,5R)-2-acetyl-4-hydroxy-5-[(3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoic acid
CID 57056073

Frequently Asked Questions

What is the IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The IUPAC name of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid (CID 18395431) is 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid.
What is the SMILES notation for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The canonical SMILES for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)O)=CC[C@H]1O.
What is the InChIKey of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
The InChIKey is WYQOLZCUIILXHP-SKSWYFMVSA-N. The full InChI is InChI=1S/C19H32O4S/c1-2-3-5-8-15(20)10-11-16-17(21)12-13-18(16)24-14-7-4-6-9-19(22)23/h10-11,13,15-17,20-21H,2-9,12,14H2,1H3,(H,22,23)/b11-10+/t15-,16-,17+/m0/s1.
What are the key properties of 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid?
6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid has a molecular weight of 356.53 g/mol, XLogP of 4.13, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R,5S)-4-hydroxy-5-[(E,3S)-3-hydroxyoct-1-enyl]cyclopenten-1-yl]sulfanylhexanoic acid is sourced from PubChem (CID 18395431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).