[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

C36H62O14 — CID 11571245

IUPAC[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H62O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43-35-32(30(42)29(41)28(49-35)22-44-24(3)37)50-36-34(48-27(6)40)33(47-26(5)39)31(23(2)45-36)46-25(4)38/h23,28-36,41-42H,7-22H2,1-6H3/t23-,28+,29+,30-,31-,32+,33+,34+,35+,36-/m0/s1
InChIKeyDPIFRCKIORAZSZ-IPCGHHGMSA-N
MW718.88 g/mol
LogP4.42
Rot. Bonds23

About [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11571245) has the molecular formula C36H62O14 and a molecular weight of 718.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11571245
Molecular FormulaC36H62O14
Molecular Weight718.88 g/mol
Exact Mass718.41
IUPAC Name[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C36H62O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43-35-32(30(42)29(41)28(49-35)22-44-24(3)37)50-36-34(48-27(6)40)33(47-26(5)39)31(23(2)45-36)46-25(4)38/h23,28-36,41-42H,7-22H2,1-6H3/t23-,28+,29+,30-,31-,32+,33+,34+,35+,36-/m0/s1
InChIKeyDPIFRCKIORAZSZ-IPCGHHGMSA-N
XLogP4.42
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.88
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11571245) is [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is DPIFRCKIORAZSZ-IPCGHHGMSA-N. The full InChI is InChI=1S/C36H62O14/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-43-35-32(30(42)29(41)28(49-35)22-44-24(3)37)50-36-34(48-27(6)40)33(47-26(5)39)31(23(2)45-36)46-25(4)38/h23,28-36,41-42H,7-22H2,1-6H3/t23-,28+,29+,30-,31-,32+,33+,34+,35+,36-/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 718.88 g/mol, XLogP of 4.42, 23 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-hexadecoxy-3,4-dihydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).