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

C14H22O6 — CID 71462966

IUPAC[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
SMILESCCCCCO[C@H]1C=C(C(=O)[C@@H]([C@H]1O)O)COC(=O)C
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-/m0/s1
InChIKeyUDGPOZYFBDKARL-UBHSHLNASA-N
MW286.32 g/mol
LogP0.30
Rot. Bonds8

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

[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate (PubChem CID 71462966) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
PubChem CID71462966
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
SMILESCCCCCO[C@H]1C=C(C(=O)[C@@H]([C@H]1O)O)COC(=O)C
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-/m0/s1
InChIKeyUDGPOZYFBDKARL-UBHSHLNASA-N
XLogP0.30
TPSA93.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity376

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-crotonyloxymethyl-(4R,5R,6R)-4,5,6-trihydroxycyclohex-2-enone
CID 6438556
Crotonic acid, (3-oxo-4,5,6-trihydroxy-1-cyclohexen-2-yl)methyl ester
CID 6435535
6,7-Dihydrophomopsolide B
CID 11460721
[(1S,5R,6R)-5,6-dihydroxy-3-(hydroxymethyl)-4-oxocyclohex-2-en-1-yl] acetate
CID 134154781
Pericosine B
CID 10082092
(4,5,6-Trihydroxy-3-oxocyclohexen-1-yl)methyl acetate
CID 73408140
Phomopsolide E
CID 45028010
[(3S,4R,5R)-3-decoxy-4,5-dihydroxy-6-oxocyclohexen-1-yl]methyl acetate
CID 56834911
[(3R,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate
CID 71457601
Gabosine D
CID 10059148
6,7-Dihydrophomopsolide A
CID 44559466
[(1R,5S,6S)-5,6-dihydroxy-3-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl] acetate
CID 134157132

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate (CID 71462966) is [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate is CCCCCO[C@H]1C=C(C(=O)[C@@H]([C@H]1O)O)COC(=O)C.
What is the InChIKey of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
The InChIKey is UDGPOZYFBDKARL-UBHSHLNASA-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-/m0/s1.
What are the key properties of [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate?
[(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate has a molecular weight of 286.32 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-4,5-dihydroxy-6-oxo-3-pentoxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 71462966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).