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

C27H38O17 — CID 134974396

IUPAC[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C27H38O17/c1-11-21(37-14(4)30)22(38-15(5)31)19(9-35-12(2)28)42-26(11)44-23-20(10-36-13(3)29)43-27(41-18(8)34)25(40-17(7)33)24(23)39-16(6)32/h11,19-27H,9-10H2,1-8H3/t11-,19-,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1
InChIKeyHNGHFYDOZKGADN-VXQCNHHYSA-N
MW634.58 g/mol
LogP-0.13
Rot. Bonds11

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

[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134974396) has the molecular formula C27H38O17 and a molecular weight of 634.58 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID134974396
Molecular FormulaC27H38O17
Molecular Weight634.58 g/mol
Exact Mass634.21
IUPAC Name[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C27H38O17/c1-11-21(37-14(4)30)22(38-15(5)31)19(9-35-12(2)28)42-26(11)44-23-20(10-36-13(3)29)43-27(41-18(8)34)25(40-17(7)33)24(23)39-16(6)32/h11,19-27H,9-10H2,1-8H3/t11-,19-,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1
InChIKeyHNGHFYDOZKGADN-VXQCNHHYSA-N
XLogP-0.13
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.58
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 134974396) is [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HNGHFYDOZKGADN-VXQCNHHYSA-N. The full InChI is InChI=1S/C27H38O17/c1-11-21(37-14(4)30)22(38-15(5)31)19(9-35-12(2)28)42-26(11)44-23-20(10-36-13(3)29)43-27(41-18(8)34)25(40-17(7)33)24(23)39-16(6)32/h11,19-27H,9-10H2,1-8H3/t11-,19-,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 634.58 g/mol, XLogP of -0.13, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134974396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).