[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate

C25H37NO12 — CID 10929625

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCCCCCCCCC1OC(=O)N([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1=O
InChIInChI=1S/C25H37NO12/c1-6-7-8-9-10-11-12-18-23(31)26(25(32)38-18)24-22(36-17(5)30)21(35-16(4)29)20(34-15(3)28)19(37-24)13-33-14(2)27/h18-22,24H,6-13H2,1-5H3/t18?,19-,20-,21+,22-,24-/m1/s1
InChIKeyCSGHXYDBRBXOEI-JPEQIOACSA-N
MW543.57 g/mol
LogP2.17
Rot. Bonds13

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate (PubChem CID 10929625) has the molecular formula C25H37NO12 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
PubChem CID10929625
Molecular FormulaC25H37NO12
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
SMILESCCCCCCCCC1OC(=O)N([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1=O
InChIInChI=1S/C25H37NO12/c1-6-7-8-9-10-11-12-18-23(31)26(25(32)38-18)24-22(36-17(5)30)21(35-16(4)29)20(34-15(3)28)19(37-24)13-33-14(2)27/h18-22,24H,6-13H2,1-5H3/t18?,19-,20-,21+,22-,24-/m1/s1
InChIKeyCSGHXYDBRBXOEI-JPEQIOACSA-N
XLogP2.17
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.57
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-propan-2-yl-3-[4-[(2R,3S,4R,5S,6R)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10526014
methyl (3aR,7aR)-3-acetyl-2-oxo-4-[(1R,2R)-1,2,3-triacetyloxypropyl]-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazol-5-ium-6-carboxylate
CID 164666395
methyl (2R,4S,5R,6R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53378047
[(1S)-1,2,6-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-8-yl] acetate
CID 67722161
[(1S)-1,6,7,8-tetraacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722587
methyl (2R,4R,5R)-2,4-diacetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335407
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,5-dioxopyrrolidin-1-yl)oxan-2-yl]methyl acetate
CID 142766759
[(4R,5R)-4-[(4S,5R)-5-[(2S,3R)-3-(diethylcarbamoyl)oxiran-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 10549768
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
CID 11005017
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate
CID 11037403
[(2R)-2-acetyloxy-2-[(5S,7R,8R,9R)-7,8-diacetyloxy-3-(2-chloroethyl)-2,4-dioxo-1,10-dioxa-3-azaspiro[4.5]decan-9-yl]ethyl] acetate
CID 11656168
[(1S,6S,7R,8R,8aR)-6,7,8-triacetyloxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 11810795

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate (CID 10929625) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate is CCCCCCCCC1OC(=O)N([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
The InChIKey is CSGHXYDBRBXOEI-JPEQIOACSA-N. The full InChI is InChI=1S/C25H37NO12/c1-6-7-8-9-10-11-12-18-23(31)26(25(32)38-18)24-22(36-17(5)30)21(35-16(4)29)20(34-15(3)28)19(37-24)13-33-14(2)27/h18-22,24H,6-13H2,1-5H3/t18?,19-,20-,21+,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate has a molecular weight of 543.57 g/mol, XLogP of 2.17, 13 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-(5-octyl-2,4-dioxo-1,3-oxazolidin-3-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 10929625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).