(4,6-dihydroxycyclohept-2-en-1-yl) acetate

C9H14O4 — CID 14263266

IUPAC(4,6-dihydroxycyclohept-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(O)CC(O)C1
InChIInChI=1S/C9H14O4/c1-6(10)13-9-3-2-7(11)4-8(12)5-9/h2-3,7-9,11-12H,4-5H2,1H3
InChIKeyUSJUBCXWLXIHDD-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.01
Rot. Bonds1

About (4,6-dihydroxycyclohept-2-en-1-yl) acetate

(4,6-dihydroxycyclohept-2-en-1-yl) acetate (PubChem CID 14263266) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4,6-dihydroxycyclohept-2-en-1-yl) acetate.

Molecular Properties

Compound Name(4,6-dihydroxycyclohept-2-en-1-yl) acetate
PubChem CID14263266
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4,6-dihydroxycyclohept-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(O)CC(O)C1
InChIInChI=1S/C9H14O4/c1-6(10)13-9-3-2-7(11)4-8(12)5-9/h2-3,7-9,11-12H,4-5H2,1H3
InChIKeyUSJUBCXWLXIHDD-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chloriolide
CID 11608282
Pestalotioprolide F
CID 134137016
Pestalotioprolide E
CID 134139771
Rickiol A
CID 146683938
Rickiol D
CID 146683941
Rickiol A3
CID 146683944
[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
CID 10987571
[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate
CID 11126696
(4-Acetyloxycyclohept-2-en-1-yl) acetate
CID 13377901
[(1R,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-hydroxycyclohept-2-en-1-yl] acetate
CID 23659008
(5S,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
CID 172014073
(5R,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
CID 172014074

Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxycyclohept-2-en-1-yl) acetate?
The IUPAC name of (4,6-dihydroxycyclohept-2-en-1-yl) acetate (CID 14263266) is (4,6-dihydroxycyclohept-2-en-1-yl) acetate.
What is the SMILES notation for (4,6-dihydroxycyclohept-2-en-1-yl) acetate?
The canonical SMILES for (4,6-dihydroxycyclohept-2-en-1-yl) acetate is CC(=O)OC1C=CC(O)CC(O)C1.
What is the InChIKey of (4,6-dihydroxycyclohept-2-en-1-yl) acetate?
The InChIKey is USJUBCXWLXIHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(10)13-9-3-2-7(11)4-8(12)5-9/h2-3,7-9,11-12H,4-5H2,1H3.
What are the key properties of (4,6-dihydroxycyclohept-2-en-1-yl) acetate?
(4,6-dihydroxycyclohept-2-en-1-yl) acetate has a molecular weight of 186.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxycyclohept-2-en-1-yl) acetate is sourced from PubChem (CID 14263266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).