[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate

C32H54O13 — CID 10394451

IUPAC[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyZHVXITBCDFFAFT-LEJNOGAASA-N
MW646.77 g/mol
LogP3.89
Rot. Bonds18

About [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate

[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate (PubChem CID 10394451) has the molecular formula C32H54O13 and a molecular weight of 646.77 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate
PubChem CID10394451
Molecular FormulaC32H54O13
Molecular Weight646.77 g/mol
Exact Mass646.36
IUPAC Name[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1
InChIKeyZHVXITBCDFFAFT-LEJNOGAASA-N
XLogP3.89
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate (CID 10394451) is [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate is CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate?
The InChIKey is ZHVXITBCDFFAFT-LEJNOGAASA-N. The full InChI is InChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate?
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate has a molecular weight of 646.77 g/mol, XLogP of 3.89, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate is sourced from PubChem (CID 10394451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).