[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate

C9H14O3 — CID 11126696

IUPAC[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)CCC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9-4-2-3-8(11)5-6-9/h5-6,8-9,11H,2-4H2,1H3/t8-,9+/m1/s1
InChIKeyCFNNOGNUIPFLNF-BDAKNGLRSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate

[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate (PubChem CID 11126696) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate
PubChem CID11126696
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C[C@H](O)CCC1
InChIInChI=1S/C9H14O3/c1-7(10)12-9-4-2-3-8(11)5-6-9/h5-6,8-9,11H,2-4H2,1H3/t8-,9+/m1/s1
InChIKeyCFNNOGNUIPFLNF-BDAKNGLRSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
[(2Z,9E,11R)-11-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate
CID 163030873
[(1S,4R)-4-acetyloxycyclohept-2-en-1-yl] acetate
CID 10987571
2-Cycloheptenyl acetate
CID 11008137
[(1S,4R)-4-hydroxycyclohex-2-en-1-yl] acetate
CID 11030059
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
4-Hydroxy-2-cyclohexen-1-yl Acetate
CID 13054758
[(1S,4S)-4-hydroxycyclohex-2-en-1-yl] acetate
CID 13054760
(4-Acetyloxycyclohept-2-en-1-yl) acetate
CID 13377901
(e)-Methyl 4-hydroxynon-2-enoate
CID 12069271

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate (CID 11126696) is [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate is CC(=O)O[C@@H]1C=C[C@H](O)CCC1.
What is the InChIKey of [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate?
The InChIKey is CFNNOGNUIPFLNF-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(10)12-9-4-2-3-8(11)5-6-9/h5-6,8-9,11H,2-4H2,1H3/t8-,9+/m1/s1.
What are the key properties of [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate?
[(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-hydroxycyclohept-2-en-1-yl] acetate is sourced from PubChem (CID 11126696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).