2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate

C10H16O4 — CID 125484901

IUPAC2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O4/c1-7(11)14-6-5-8-3-2-4-9(12)10(8)13/h3,9-10,12-13H,2,4-6H2,1H3/t9-,10+/m0/s1
InChIKeyKDEUHSBENVSGFU-VHSXEESVSA-N
MW200.23 g/mol
LogP0.38
Rot. Bonds3

About 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate

2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate (PubChem CID 125484901) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate
PubChem CID125484901
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=CCC[C@H](O)[C@@H]1O
InChIInChI=1S/C10H16O4/c1-7(11)14-6-5-8-3-2-4-9(12)10(8)13/h3,9-10,12-13H,2,4-6H2,1H3/t9-,10+/m0/s1
InChIKeyKDEUHSBENVSGFU-VHSXEESVSA-N
XLogP0.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate?
The IUPAC name of 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate (CID 125484901) is 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate is CC(=O)OCCC1=CCC[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate?
The InChIKey is KDEUHSBENVSGFU-VHSXEESVSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)14-6-5-8-3-2-4-9(12)10(8)13/h3,9-10,12-13H,2,4-6H2,1H3/t9-,10+/m0/s1.
What are the key properties of 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate?
2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate has a molecular weight of 200.23 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6R)-5,6-dihydroxycyclohexen-1-yl]ethyl acetate is sourced from PubChem (CID 125484901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).