methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

C27H44O11 — CID 11341774

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H44O11/c1-24(2,3)20(29)35-14-15(36-21(30)25(4,5)6)17(37-22(31)26(7,8)9)19(34-16(14)18(28)33-13)38-23(32)27(10,11)12/h14-17,19H,1-13H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyUVVZYXYYDVUAQO-CWLGOENISA-N
MW544.64 g/mol
LogP3.35
Rot. Bonds5

About methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (PubChem CID 11341774) has the molecular formula C27H44O11 and a molecular weight of 544.64 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
PubChem CID11341774
Molecular FormulaC27H44O11
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C27H44O11/c1-24(2,3)20(29)35-14-15(36-21(30)25(4,5)6)17(37-22(31)26(7,8)9)19(34-16(14)18(28)33-13)38-23(32)27(10,11)12/h14-17,19H,1-13H3/t14-,15-,16-,17+,19-/m0/s1
InChIKeyUVVZYXYYDVUAQO-CWLGOENISA-N
XLogP3.35
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate (CID 11341774) is methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
The InChIKey is UVVZYXYYDVUAQO-CWLGOENISA-N. The full InChI is InChI=1S/C27H44O11/c1-24(2,3)20(29)35-14-15(36-21(30)25(4,5)6)17(37-22(31)26(7,8)9)19(34-16(14)18(28)33-13)38-23(32)27(10,11)12/h14-17,19H,1-13H3/t14-,15-,16-,17+,19-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 544.64 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 11341774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).