[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate

C16H26O8 — CID 162450764

IUPAC[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1C[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC)O1
InChIInChI=1S/C16H26O8/c1-5-12(17)21-9-10-8-11(23-13(18)6-2)15(16(20-4)22-10)24-14(19)7-3/h10-11,15-16H,5-9H2,1-4H3/t10-,11-,15-,16-/m0/s1
InChIKeyHOGMCFPERSLDEX-GREKMHCPSA-N
MW346.38 g/mol
LogP1.34
Rot. Bonds8

About [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate

[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate (PubChem CID 162450764) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
PubChem CID162450764
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate
SMILESCCC(=O)OC[C@@H]1C[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC)O1
InChIInChI=1S/C16H26O8/c1-5-12(17)21-9-10-8-11(23-13(18)6-2)15(16(20-4)22-10)24-14(19)7-3/h10-11,15-16H,5-9H2,1-4H3/t10-,11-,15-,16-/m0/s1
InChIKeyHOGMCFPERSLDEX-GREKMHCPSA-N
XLogP1.34
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate?
The IUPAC name of [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate (CID 162450764) is [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate.
What is the SMILES notation for [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate?
The canonical SMILES for [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate is CCC(=O)OC[C@@H]1C[C@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@H](OC)O1.
What is the InChIKey of [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate?
The InChIKey is HOGMCFPERSLDEX-GREKMHCPSA-N. The full InChI is InChI=1S/C16H26O8/c1-5-12(17)21-9-10-8-11(23-13(18)6-2)15(16(20-4)22-10)24-14(19)7-3/h10-11,15-16H,5-9H2,1-4H3/t10-,11-,15-,16-/m0/s1.
What are the key properties of [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate?
[(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate has a molecular weight of 346.38 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6S)-6-methoxy-4,5-di(propanoyloxy)oxan-2-yl]methyl propanoate is sourced from PubChem (CID 162450764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).