2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid

C17H32O6S — CID 56979276

IUPAC2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid
SMILESCCCCC(O)CSC1C(O)CC(O)C1CCCCOCC(=O)O
InChIInChI=1S/C17H32O6S/c1-2-3-6-12(18)11-24-17-13(14(19)9-15(17)20)7-4-5-8-23-10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)
InChIKeyLXFGFCYTGCRNOY-UHFFFAOYSA-N
MW364.50 g/mol
LogP1.65
Rot. Bonds13

About 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid

2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid (PubChem CID 56979276) has the molecular formula C17H32O6S and a molecular weight of 364.50 g/mol. Its IUPAC name is 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid
PubChem CID56979276
Molecular FormulaC17H32O6S
Molecular Weight364.50 g/mol
Exact Mass364.19
IUPAC Name2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid
SMILESCCCCC(O)CSC1C(O)CC(O)C1CCCCOCC(=O)O
InChIInChI=1S/C17H32O6S/c1-2-3-6-12(18)11-24-17-13(14(19)9-15(17)20)7-4-5-8-23-10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22)
InChIKeyLXFGFCYTGCRNOY-UHFFFAOYSA-N
XLogP1.65
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) 7-[(1S,2R,3R)-3,5-dihydroxy-2-(2-hydroxyheptylsulfanyl)cyclopentyl]-2-methylheptanoate
CID 54345941
6-[3,5-dihydroxy-2-(2-hydroxyhexyl)cyclopentyl]hexanoic acid
CID 22985834
2-[4-[(1R,2S)-2-octylcyclopentyl]butoxy]acetic acid
CID 22791217
7-[(1S,2R)-3,5-dihydroxy-2-(2-hydroxypropylsulfanyl)cyclopentyl]-2-(4-methylphenyl)heptanoic acid
CID 54118558
decyl 2-[4-[(1S,2R)-3,5-dihydroxy-2-(hydroxymethyl)cyclopentyl]butoxy]acetate
CID 57101682
2-octadecoxyacetic acid
CID 4147678
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-[4-[(1R,2R,3R,5S)-2-(4-ethenyl-4-hydroxyoct-1-enyl)-3,5-dihydroxycyclopentyl]butoxy]acetic acid
CID 54144847
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
2-(3-pentoxypropoxy)acetic acid
CID 87690059
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid?
The IUPAC name of 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid (CID 56979276) is 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid?
The canonical SMILES for 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid is CCCCC(O)CSC1C(O)CC(O)C1CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid?
The InChIKey is LXFGFCYTGCRNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O6S/c1-2-3-6-12(18)11-24-17-13(14(19)9-15(17)20)7-4-5-8-23-10-16(21)22/h12-15,17-20H,2-11H2,1H3,(H,21,22).
What are the key properties of 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid?
2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid has a molecular weight of 364.50 g/mol, XLogP of 1.65, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-dihydroxy-2-(2-hydroxyhexylsulfanyl)cyclopentyl]butoxy]acetic acid is sourced from PubChem (CID 56979276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).