[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate

C14H22O6 — CID 71457601

IUPAC[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
SMILESCCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O6/c1-3-4-5-6-19-11-7-10(8-20-9(2)15)12(16)14(18)13(11)17/h7,11,13-14,17-18H,3-6,8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyUDGPOZYFBDKARL-XBFCOCLRSA-N
MW286.32 g/mol
LogP0.36
Rot. Bonds7

About [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate

[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate (PubChem CID 71457601) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
PubChem CID71457601
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
SMILESCCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H22O6/c1-3-4-5-6-19-11-7-10(8-20-9(2)15)12(16)14(18)13(11)17/h7,11,13-14,17-18H,3-6,8H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyUDGPOZYFBDKARL-XBFCOCLRSA-N
XLogP0.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate (CID 71457601) is [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate is CCCCCO[C@@H]1C=C(COC(C)=O)C(=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The InChIKey is UDGPOZYFBDKARL-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H22O6/c1-3-4-5-6-19-11-7-10(8-20-9(2)15)12(16)14(18)13(11)17/h7,11,13-14,17-18H,3-6,8H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate has a molecular weight of 286.32 g/mol, XLogP of 0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 71457601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).