2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid

C24H44O6S — CID 57311011

IUPAC2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(SCC(O)CO)(C(=O)O)C(O)O
InChIInChI=1S/C24H44O6S/c1-2-3-4-5-6-8-12-19-14-11-15-20(19)13-9-7-10-16-24(22(27)28,23(29)30)31-18-21(26)17-25/h8,12,19-22,25-28H,2-7,9-11,13-18H2,1H3,(H,29,30)/t19-,20-,21?,24?/m0/s1
InChIKeyRCHULDRNUACIAO-SZYSUKIFSA-N
MW460.68 g/mol
LogP4.10
Rot. Bonds18

About 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid

2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid (PubChem CID 57311011) has the molecular formula C24H44O6S and a molecular weight of 460.68 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid
PubChem CID57311011
Molecular FormulaC24H44O6S
Molecular Weight460.68 g/mol
Exact Mass460.29
IUPAC Name2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid
SMILESCCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(SCC(O)CO)(C(=O)O)C(O)O
InChIInChI=1S/C24H44O6S/c1-2-3-4-5-6-8-12-19-14-11-15-20(19)13-9-7-10-16-24(22(27)28,23(29)30)31-18-21(26)17-25/h8,12,19-22,25-28H,2-7,9-11,13-18H2,1H3,(H,29,30)/t19-,20-,21?,24?/m0/s1
InChIKeyRCHULDRNUACIAO-SZYSUKIFSA-N
XLogP4.10
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptane-1,1,1-triol
CID 22806593
trans-(1S,2S)-1-hept-1-enyl-2-hexylcyclopentane
CID 57208153
trans-(1S,2S)-1-hexyl-2-oct-1-enylcyclopentane
CID 54258252
trans-(1S,2S)-1-dec-1-enyl-2-hexylcyclopentane
CID 54565443
7-[(1S,2S)-2-[(Z)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 70513342
7-(2-oct-1-enylcyclopentyl)heptanoic acid
CID 54234183
2-[4-[(1R,2S)-2-non-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57306372
2-[4-[(1R,2S)-2-dec-1-enylcyclopentyl]butylsulfanyl]acetic acid
CID 57231144
7-[2-[(E)-oct-1-enyl]cyclopentyl]heptanamide
CID 21403181
5-hydroxy-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]heptanoic acid
CID 154418264
methyl 2-iodo-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoate
CID 154143928
(E)-7-[(1R,2S)-2-[(E)-oct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 21145257

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid?
The IUPAC name of 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid (CID 57311011) is 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid.
What is the SMILES notation for 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid?
The canonical SMILES for 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid is CCCCCCC=C[C@H]1CCC[C@@H]1CCCCCC(SCC(O)CO)(C(=O)O)C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid?
The InChIKey is RCHULDRNUACIAO-SZYSUKIFSA-N. The full InChI is InChI=1S/C24H44O6S/c1-2-3-4-5-6-8-12-19-14-11-15-20(19)13-9-7-10-16-24(22(27)28,23(29)30)31-18-21(26)17-25/h8,12,19-22,25-28H,2-7,9-11,13-18H2,1H3,(H,29,30)/t19-,20-,21?,24?/m0/s1.
What are the key properties of 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid?
2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid has a molecular weight of 460.68 g/mol, XLogP of 4.10, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)-2-(2,3-dihydroxypropylsulfanyl)-7-[(1S,2S)-2-oct-1-enylcyclopentyl]heptanoic acid is sourced from PubChem (CID 57311011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).