[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate

C23H44O5S — CID 91721680

IUPAC[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SCCCCCCCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3/t19-,21+,22+,23+/m1/s1
InChIKeyLPHJTXCAJKXXHE-SWUCNREESA-N
MW432.67 g/mol
LogP5.21
Rot. Bonds18

About [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate

[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate (PubChem CID 91721680) has the molecular formula C23H44O5S and a molecular weight of 432.67 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate
PubChem CID91721680
Molecular FormulaC23H44O5S
Molecular Weight432.67 g/mol
Exact Mass432.29
IUPAC Name[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate
SMILESCCCCCCCCCC(=O)OC[C@H]1O[C@@H](SCCCCCCCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3/t19-,21+,22+,23+/m1/s1
InChIKeyLPHJTXCAJKXXHE-SWUCNREESA-N
XLogP5.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Thiocladospolide D
CID 145721001
Thiocladospolide E
CID 146683424
methyl (2S)-2-hydroxy-3-[[(4S,5S,12R)-5-hydroxy-12-methyl-2-oxo-oxacyclododec-4-yl]sulfanyl]propanoate
CID 172468394
ethyl 5-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]pentanoate
CID 16070981
3-S-octadecyl-2-O-palmitoyl-3-thio-sn-glycerol
CID 129726761
ethyl 6-[(2S,3R,4S)-3,4-dihydroxythiolan-2-yl]hexanoate
CID 134940065
methyl 3-[[(3S,5R,6S,12R)-5,6-dihydroxy-12-methyl-2-oxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164668504
beta-l-Rhamnofuranoside, 5-O-acetyl-thio-octyl-
CID 537841
(3,4-Dihydroxy-5-octylsulfanyloxolan-2-yl)methyl pentanoate
CID 559070
Octyl 5-O-pentanoyl-1-thiopentofuranoside
CID 91698616
6,7-Bis(palmitoyloxy)-4-thiaheptanoic acid
CID 10556278
3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]butanoic acid
CID 10747017

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate (CID 91721680) is [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate is CCCCCCCCCC(=O)OC[C@H]1O[C@@H](SCCCCCCCC)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate?
The InChIKey is LPHJTXCAJKXXHE-SWUCNREESA-N. The full InChI is InChI=1S/C23H44O5S/c1-3-5-7-9-11-12-14-16-20(24)27-18-19-21(25)22(26)23(28-19)29-17-15-13-10-8-6-4-2/h19,21-23,25-26H,3-18H2,1-2H3/t19-,21+,22+,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate?
[(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate has a molecular weight of 432.67 g/mol, XLogP of 5.21, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-dihydroxy-5-octylsulfanyloxolan-2-yl]methyl decanoate is sourced from PubChem (CID 91721680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).