benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate

C26H35NO11 — CID 138480972

IUPACbenzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
SMILESCC(=O)N[C@H]1[C@H](OCCCCC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H35NO11/c1-16(28)27-23-25(37-19(4)31)24(36-18(3)30)21(15-34-17(2)29)38-26(23)33-13-9-8-12-22(32)35-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,27,28)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyDMUIIQNWKDOUOX-XDXGNBCUSA-N
MW537.56 g/mol
LogP1.57
Rot. Bonds13

About benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate

benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate (PubChem CID 138480972) has the molecular formula C26H35NO11 and a molecular weight of 537.56 g/mol. Its IUPAC name is benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namebenzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
PubChem CID138480972
Molecular FormulaC26H35NO11
Molecular Weight537.56 g/mol
Exact Mass537.22
IUPAC Namebenzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate
SMILESCC(=O)N[C@H]1[C@H](OCCCCC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H35NO11/c1-16(28)27-23-25(37-19(4)31)24(36-18(3)30)21(15-34-17(2)29)38-26(23)33-13-9-8-12-22(32)35-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,27,28)/t21-,23-,24+,25-,26-/m1/s1
InChIKeyDMUIIQNWKDOUOX-XDXGNBCUSA-N
XLogP1.57
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The IUPAC name of benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate (CID 138480972) is benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate.
What is the SMILES notation for benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The canonical SMILES for benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate is CC(=O)N[C@H]1[C@H](OCCCCC(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
The InChIKey is DMUIIQNWKDOUOX-XDXGNBCUSA-N. The full InChI is InChI=1S/C26H35NO11/c1-16(28)27-23-25(37-19(4)31)24(36-18(3)30)21(15-34-17(2)29)38-26(23)33-13-9-8-12-22(32)35-14-20-10-6-5-7-11-20/h5-7,10-11,21,23-26H,8-9,12-15H2,1-4H3,(H,27,28)/t21-,23-,24+,25-,26-/m1/s1.
What are the key properties of benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate?
benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate has a molecular weight of 537.56 g/mol, XLogP of 1.57, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoate is sourced from PubChem (CID 138480972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).