[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate

C26H45NO10S — CID 162200363

IUPAC[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OOCC2OC(OCCCCC(=O)NS)C(C)C(C)C2C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C26H45NO10S/c1-14-15(2)21(35-25(17(14)4)31-11-9-8-10-23(30)27-38)13-33-37-26-18(5)16(3)24(34-20(7)29)22(36-26)12-32-19(6)28/h14-18,21-22,24-26,38H,8-13H2,1-7H3,(H,27,30)
InChIKeyZRMPULDHWBJFHW-UHFFFAOYSA-N
MW563.71 g/mol
LogP3.21
Rot. Bonds13

About [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate

[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate (PubChem CID 162200363) has the molecular formula C26H45NO10S and a molecular weight of 563.71 g/mol. Its IUPAC name is [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
PubChem CID162200363
Molecular FormulaC26H45NO10S
Molecular Weight563.71 g/mol
Exact Mass563.28
IUPAC Name[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OOCC2OC(OCCCCC(=O)NS)C(C)C(C)C2C)C(C)C(C)C1OC(C)=O
InChIInChI=1S/C26H45NO10S/c1-14-15(2)21(35-25(17(14)4)31-11-9-8-10-23(30)27-38)13-33-37-26-18(5)16(3)24(34-20(7)29)22(36-26)12-32-19(6)28/h14-18,21-22,24-26,38H,8-13H2,1-7H3,(H,27,30)
InChIKeyZRMPULDHWBJFHW-UHFFFAOYSA-N
XLogP3.21
TPSA127.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58435516
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078
5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoic acid;[(3R,4R,6S)-5-acetamido-3,6-diacetyloxy-4-methyloxan-2-yl]methyl acetate;methane
CID 160740893
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
CID 167659199
CID 167659199
(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
CID 174061685
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
[4-acetyloxy-6-(2-aminoethoxy)-3,5-dimethyloxan-2-yl]methyl acetate
CID 134167079
[(3R,4R,6R)-3-acetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-2-yl]methyl acetate;2-[2-(2-chloroethoxy)ethoxy]ethanol;[(3R,4R)-3,6-diacetyloxy-4,5-dimethyloxan-2-yl]methyl acetate
CID 123972047

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate (CID 162200363) is [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OOCC2OC(OCCCCC(=O)NS)C(C)C(C)C2C)C(C)C(C)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate?
The InChIKey is ZRMPULDHWBJFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO10S/c1-14-15(2)21(35-25(17(14)4)31-11-9-8-10-23(30)27-38)13-33-37-26-18(5)16(3)24(34-20(7)29)22(36-26)12-32-19(6)28/h14-18,21-22,24-26,38H,8-13H2,1-7H3,(H,27,30).
What are the key properties of [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate?
[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate has a molecular weight of 563.71 g/mol, XLogP of 3.21, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162200363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).