[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate

C20H38O7 — CID 54076031

IUPAC[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C(OCCCC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38O7/c1-3-5-7-8-9-10-11-12-16(22)27-19-18(24)17(23)15(14-21)26-20(19)25-13-6-4-2/h15,17-21,23-24H,3-14H2,1-2H3/t15-,17-,18+,19-,20?/m1/s1
InChIKeyMJSQKJHYEFTCTF-FIBJEGPVSA-N
MW390.52 g/mol
LogP2.29
Rot. Bonds14

About [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate

[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate (PubChem CID 54076031) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
PubChem CID54076031
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1C(OCCCC)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H38O7/c1-3-5-7-8-9-10-11-12-16(22)27-19-18(24)17(23)15(14-21)26-20(19)25-13-6-4-2/h15,17-21,23-24H,3-14H2,1-2H3/t15-,17-,18+,19-,20?/m1/s1
InChIKeyMJSQKJHYEFTCTF-FIBJEGPVSA-N
XLogP2.29
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate with MolForge

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Related Compounds

[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hexanoate
CID 164608558
[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] hexadecanoate
CID 67315112
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
[(2R,3R,4S,5S)-5-dodecanoyloxy-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl] dodecanoate
CID 54277734
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] octanoate
CID 71170053
[(2R,3R,4S,5R,6R)-4-dodecanoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl dodecanoate
CID 71599877
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 150669863
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-octanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] octanoate
CID 101497196
[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5-tetradecanoyloxy-6-[(2R,3S)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
CID 177492515
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] tetradecanoate
CID 15019954
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z)-octadec-9-enoate
CID 25262459

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate?
The IUPAC name of [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate (CID 54076031) is [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate.
What is the SMILES notation for [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate?
The canonical SMILES for [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1C(OCCCC)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate?
The InChIKey is MJSQKJHYEFTCTF-FIBJEGPVSA-N. The full InChI is InChI=1S/C20H38O7/c1-3-5-7-8-9-10-11-12-16(22)27-19-18(24)17(23)15(14-21)26-20(19)25-13-6-4-2/h15,17-21,23-24H,3-14H2,1-2H3/t15-,17-,18+,19-,20?/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate?
[(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate has a molecular weight of 390.52 g/mol, XLogP of 2.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-2-butoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] decanoate is sourced from PubChem (CID 54076031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).