[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate

C21H40O7 — CID 139759061

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
SMILES[2H]CCCCCCCCCCCC(=O)OC[C@H]1OC(OCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H40O7/c1-3-5-6-7-8-9-10-11-12-13-17(22)27-15-16-18(23)19(24)20(25)21(28-16)26-14-4-2/h16,18-21,23-25H,3-15H2,1-2H3/t16-,18-,19+,20-,21?/m1/s1/i1D
InChIKeyLEPJECWHADWMTC-OCNZRGAASA-N
MW405.55 g/mol
LogP2.68
Rot. Bonds16

About [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate

[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate (PubChem CID 139759061) has the molecular formula C21H40O7 and a molecular weight of 405.55 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
PubChem CID139759061
Molecular FormulaC21H40O7
Molecular Weight405.55 g/mol
Exact Mass405.28
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
SMILES[2H]CCCCCCCCCCCC(=O)OC[C@H]1OC(OCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H40O7/c1-3-5-6-7-8-9-10-11-12-13-17(22)27-15-16-18(23)19(24)20(25)21(28-16)26-14-4-2/h16,18-21,23-25H,3-15H2,1-2H3/t16-,18-,19+,20-,21?/m1/s1/i1D
InChIKeyLEPJECWHADWMTC-OCNZRGAASA-N
XLogP2.68
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.68
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,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 71716025
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 175686226
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate (CID 139759061) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate is [2H]CCCCCCCCCCCC(=O)OC[C@H]1OC(OCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate?
The InChIKey is LEPJECWHADWMTC-OCNZRGAASA-N. The full InChI is InChI=1S/C21H40O7/c1-3-5-6-7-8-9-10-11-12-13-17(22)27-15-16-18(23)19(24)20(25)21(28-16)26-14-4-2/h16,18-21,23-25H,3-15H2,1-2H3/t16-,18-,19+,20-,21?/m1/s1/i1D.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate has a molecular weight of 405.55 g/mol, XLogP of 2.68, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate is sourced from PubChem (CID 139759061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).