[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate

C10H14O6 — CID 11128106

IUPAC[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H14O6/c1-5(11)15-8-4-3-7(13)9(14)10(8)16-6(2)12/h3-4,7-10,13-14H,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyQNIDVYWZVDMFEA-XKNYDFJKSA-N
MW230.22 g/mol
LogP-0.86
Rot. Bonds2

About [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate

[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate (PubChem CID 11128106) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
PubChem CID11128106
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C10H14O6/c1-5(11)15-8-4-3-7(13)9(14)10(8)16-6(2)12/h3-4,7-10,13-14H,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyQNIDVYWZVDMFEA-XKNYDFJKSA-N
XLogP-0.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S,5R,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 101203630
[(1S,4S,5S,6S)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate
CID 102518583
[(1S,4R,5R,6S)-5,6-diacetyloxy-4-hydroxycyclohex-2-en-1-yl] acetate
CID 14803164
[(1R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxycyclohex-2-en-1-yl] acetate
CID 10945763
[(1S,4R,5S)-5-acetamido-4-hydroxycyclopent-2-en-1-yl] acetate
CID 10726662
[(1R,2R,3R,6R)-2-acetyloxy-7-oxabicyclo[4.1.0]hept-4-en-3-yl] acetate
CID 101203626
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
[(1S,5R,6R)-6-acetyloxy-5-hydroxy-4-oxocyclohex-2-en-1-yl] acetate
CID 10680831
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(3aS,4S,5R,7aR)-4-acetyloxy-1,3,3a,4,5,7a-hexahydro-2-benzofuran-5-yl] acetate
CID 25187131
[(3aS,4R,7S,7aR)-7-acetyloxy-1,3,3a,4,7,7a-hexahydro-2-benzofuran-4-yl] acetate
CID 25186038
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate (CID 11128106) is [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
The InChIKey is QNIDVYWZVDMFEA-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H14O6/c1-5(11)15-8-4-3-7(13)9(14)10(8)16-6(2)12/h3-4,7-10,13-14H,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate?
[(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate has a molecular weight of 230.22 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5S,6R)-6-acetyloxy-4,5-dihydroxycyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11128106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).