tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate

C20H36O7 — CID 146197114

IUPACtetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
SMILESCCCCCCCCCCCCCCOC(=O)C(O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)17(23)18-15(21)16(22)20(25)27-18/h15-18,21-23H,2-14H2,1H3/t15-,16+,17?,18+/m1/s1
InChIKeyMSJXLYNRZSZKLR-BHGSFYIQSA-N
MW388.50 g/mol
LogP2.24
Rot. Bonds15

About tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate

tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate (PubChem CID 146197114) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
PubChem CID146197114
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Nametetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
SMILESCCCCCCCCCCCCCCOC(=O)C(O)[C@H]1OC(=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)17(23)18-15(21)16(22)20(25)27-18/h15-18,21-23H,2-14H2,1H3/t15-,16+,17?,18+/m1/s1
InChIKeyMSJXLYNRZSZKLR-BHGSFYIQSA-N
XLogP2.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxy-N-undecylacetamide
CID 138523365
(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-N-ethyl-2-hydroxyacetamide
CID 138531918
(2S)-N-(10-aminodecyl)-2-[(2S,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetamide
CID 10497774
(2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate
CID 91825577
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
butyl (2S)-2-hydroxy-2-[(2R,3R)-4-methylidene-2-octyl-5-oxooxolan-3-yl]acetate
CID 10871538
octyl N-(2-methyl-4-oxooxetan-3-yl)carbamate
CID 123509341

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate?
The IUPAC name of tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate (CID 146197114) is tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate?
The canonical SMILES for tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate is CCCCCCCCCCCCCCOC(=O)C(O)[C@H]1OC(=O)[C@@H](O)[C@H]1O.
What is the InChIKey of tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate?
The InChIKey is MSJXLYNRZSZKLR-BHGSFYIQSA-N. The full InChI is InChI=1S/C20H36O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-19(24)17(23)18-15(21)16(22)20(25)27-18/h15-18,21-23H,2-14H2,1H3/t15-,16+,17?,18+/m1/s1.
What are the key properties of tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate?
tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate has a molecular weight of 388.50 g/mol, XLogP of 2.24, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 146197114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).