[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate

C19H36O7 — CID 18650121

IUPAC[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O7/c1-3-5-7-8-9-10-11-15(20)25-13-14-16(21)17(22)18(23)19(26-14)24-12-6-4-2/h14,16-19,21-23H,3-13H2,1-2H3/t14-,16-,17+,18-,19?/m1/s1
InChIKeyBOFWNXMGIPJXJT-ILNABNIYSA-N
MW376.49 g/mol
LogP1.90
Rot. Bonds13

About [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate

[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate (PubChem CID 18650121) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
PubChem CID18650121
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
SMILESCCCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O7/c1-3-5-7-8-9-10-11-15(20)25-13-14-16(21)17(22)18(23)19(26-14)24-12-6-4-2/h14,16-19,21-23H,3-13H2,1-2H3/t14-,16-,17+,18-,19?/m1/s1
InChIKeyBOFWNXMGIPJXJT-ILNABNIYSA-N
XLogP1.90
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.90
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-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,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
CID 139759061
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 67800551
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate?
The IUPAC name of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate (CID 18650121) is [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate.
What is the SMILES notation for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate?
The canonical SMILES for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate is CCCCCCCCC(=O)OC[C@H]1OC(OCCCC)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate?
The InChIKey is BOFWNXMGIPJXJT-ILNABNIYSA-N. The full InChI is InChI=1S/C19H36O7/c1-3-5-7-8-9-10-11-15(20)25-13-14-16(21)17(22)18(23)19(26-14)24-12-6-4-2/h14,16-19,21-23H,3-13H2,1-2H3/t14-,16-,17+,18-,19?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate?
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate has a molecular weight of 376.49 g/mol, XLogP of 1.90, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate is sourced from PubChem (CID 18650121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).