ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate

C13H24O6 — CID 53317376

IUPACethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate
SMILESCCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H24O6/c1-3-5-6-7-9-12(15)13(16)10(19-18-9)8-11(14)17-4-2/h9-10,12-13,15-16H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1
InChIKeyFCNXMMUAOIUZAC-JULQROHOSA-N
MW276.33 g/mol
LogP0.94
Rot. Bonds7

About ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate

ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate (PubChem CID 53317376) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate
PubChem CID53317376
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nameethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate
SMILESCCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H24O6/c1-3-5-6-7-9-12(15)13(16)10(19-18-9)8-11(14)17-4-2/h9-10,12-13,15-16H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1
InChIKeyFCNXMMUAOIUZAC-JULQROHOSA-N
XLogP0.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate (CID 53317376) is ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate is CCCCC[C@@H]1OO[C@H](CC(=O)OCC)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate?
The InChIKey is FCNXMMUAOIUZAC-JULQROHOSA-N. The full InChI is InChI=1S/C13H24O6/c1-3-5-6-7-9-12(15)13(16)10(19-18-9)8-11(14)17-4-2/h9-10,12-13,15-16H,3-8H2,1-2H3/t9-,10+,12-,13+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate?
ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate has a molecular weight of 276.33 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S,5R,6S)-4,5-dihydroxy-6-pentyldioxan-3-yl]acetate is sourced from PubChem (CID 53317376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).