benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate

C26H37NO10 — CID 91578157

IUPACbenzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate
SMILESCC(=O)OCC1OC(OCCCCC(N)C(=O)OCc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H37NO10/c1-16-23(35-18(3)29)24(36-19(4)30)22(15-33-17(2)28)37-26(16)32-13-9-8-12-21(27)25(31)34-14-20-10-6-5-7-11-20/h5-7,10-11,16,21-24,26H,8-9,12-15,27H2,1-4H3
InChIKeyLVXBCYVVGNIMGC-UHFFFAOYSA-N
MW523.58 g/mol
LogP2.03
Rot. Bonds13

About benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate

benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate (PubChem CID 91578157) has the molecular formula C26H37NO10 and a molecular weight of 523.58 g/mol. Its IUPAC name is benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namebenzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate
PubChem CID91578157
Molecular FormulaC26H37NO10
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Namebenzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate
SMILESCC(=O)OCC1OC(OCCCCC(N)C(=O)OCc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C26H37NO10/c1-16-23(35-18(3)29)24(36-19(4)30)22(15-33-17(2)28)37-26(16)32-13-9-8-12-21(27)25(31)34-14-20-10-6-5-7-11-20/h5-7,10-11,16,21-24,26H,8-9,12-15,27H2,1-4H3
InChIKeyLVXBCYVVGNIMGC-UHFFFAOYSA-N
XLogP2.03
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 52.03
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'}

Analyze benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate?
The IUPAC name of benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate (CID 91578157) is benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate.
What is the SMILES notation for benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate?
The canonical SMILES for benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate is CC(=O)OCC1OC(OCCCCC(N)C(=O)OCc2ccccc2)C(C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate?
The InChIKey is LVXBCYVVGNIMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO10/c1-16-23(35-18(3)29)24(36-19(4)30)22(15-33-17(2)28)37-26(16)32-13-9-8-12-21(27)25(31)34-14-20-10-6-5-7-11-20/h5-7,10-11,16,21-24,26H,8-9,12-15,27H2,1-4H3.
What are the key properties of benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate?
benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate has a molecular weight of 523.58 g/mol, XLogP of 2.03, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-6-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyhexanoate is sourced from PubChem (CID 91578157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).