ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate

C18H28O9 — CID 58633645

IUPACethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(C)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O9/c1-6-23-16(22)8-10(2)7-14-17(26-12(4)20)18(27-13(5)21)15(9-24-14)25-11(3)19/h10,14-15,17-18H,6-9H2,1-5H3/t10?,14-,15+,17-,18-/m0/s1
InChIKeyRZKPPPCGVCZGTN-WMAHHUAZSA-N
MW388.41 g/mol
LogP1.16
Rot. Bonds8

About ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate

ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate (PubChem CID 58633645) has the molecular formula C18H28O9 and a molecular weight of 388.41 g/mol. Its IUPAC name is ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate
PubChem CID58633645
Molecular FormulaC18H28O9
Molecular Weight388.41 g/mol
Exact Mass388.17
IUPAC Nameethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate
SMILESCCOC(=O)CC(C)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H28O9/c1-6-23-16(22)8-10(2)7-14-17(26-12(4)20)18(27-13(5)21)15(9-24-14)25-11(3)19/h10,14-15,17-18H,6-9H2,1-5H3/t10?,14-,15+,17-,18-/m0/s1
InChIKeyRZKPPPCGVCZGTN-WMAHHUAZSA-N
XLogP1.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate?
The IUPAC name of ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate (CID 58633645) is ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate.
What is the SMILES notation for ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate?
The canonical SMILES for ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate is CCOC(=O)CC(C)C[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate?
The InChIKey is RZKPPPCGVCZGTN-WMAHHUAZSA-N. The full InChI is InChI=1S/C18H28O9/c1-6-23-16(22)8-10(2)7-14-17(26-12(4)20)18(27-13(5)21)15(9-24-14)25-11(3)19/h10,14-15,17-18H,6-9H2,1-5H3/t10?,14-,15+,17-,18-/m0/s1.
What are the key properties of ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate?
ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate has a molecular weight of 388.41 g/mol, XLogP of 1.16, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[(2S,3S,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]butanoate is sourced from PubChem (CID 58633645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).