[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate

C25H32O12 — CID 163044451

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@@H](OC(C)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H32O12/c1-13(21(33-15(3)27)19-10-8-7-9-11-19)32-25-24(36-18(6)30)23(35-17(5)29)22(34-16(4)28)20(37-25)12-31-14(2)26/h7-11,13,20-25H,12H2,1-6H3/t13-,20+,21+,22+,23-,24+,25+/m0/s1
InChIKeyAOVXJHNVUJJCNT-XMJXIWAVSA-N
MW524.52 g/mol
LogP1.78
Rot. Bonds10

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 163044451) has the molecular formula C25H32O12 and a molecular weight of 524.52 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID163044451
Molecular FormulaC25H32O12
Molecular Weight524.52 g/mol
Exact Mass524.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@@H](OC(C)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C25H32O12/c1-13(21(33-15(3)27)19-10-8-7-9-11-19)32-25-24(36-18(6)30)23(35-17(5)29)22(34-16(4)28)20(37-25)12-31-14(2)26/h7-11,13,20-25H,12H2,1-6H3/t13-,20+,21+,22+,23-,24+,25+/m0/s1
InChIKeyAOVXJHNVUJJCNT-XMJXIWAVSA-N
XLogP1.78
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Icariside F2
CID 14079045
Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
CID 10549806
Benzyl beta-d-glucopyranoside
CID 188977
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
beta-D-Galactopyranoside, phenylmethyl
CID 11032917
2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 4984739
Benzyl b-sophoropyranoside
CID 73157713
(3,4,5-Triacetyloxy-6-phenyloxan-2-yl)methyl acetate
CID 3453887
Benzyl Alpha-D-Mannopyranoside
CID 10956572

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate (CID 163044451) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H](C)[C@@H](OC(C)=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is AOVXJHNVUJJCNT-XMJXIWAVSA-N. The full InChI is InChI=1S/C25H32O12/c1-13(21(33-15(3)27)19-10-8-7-9-11-19)32-25-24(36-18(6)30)23(35-17(5)29)22(34-16(4)28)20(37-25)12-31-14(2)26/h7-11,13,20-25H,12H2,1-6H3/t13-,20+,21+,22+,23-,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 524.52 g/mol, XLogP of 1.78, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S,2S)-1-acetyloxy-1-phenylpropan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163044451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).