[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate

C10H12O3 — CID 102245371

IUPAC[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate
SMILESC#CC1=C[C@@H](O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C10H12O3/c1-3-8-4-9(12)6-10(5-8)13-7(2)11/h1,4,9-10,12H,5-6H2,2H3/t9-,10+/m1/s1
InChIKeyOJJMTHFTFNNVJT-ZJUUUORDSA-N
MW180.20 g/mol
LogP0.63
Rot. Bonds1

About [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate

[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate (PubChem CID 102245371) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate
PubChem CID102245371
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate
SMILESC#CC1=C[C@@H](O)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C10H12O3/c1-3-8-4-9(12)6-10(5-8)13-7(2)11/h1,4,9-10,12H,5-6H2,2H3/t9-,10+/m1/s1
InChIKeyOJJMTHFTFNNVJT-ZJUUUORDSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Caulivotrioloxin A
CID 170989755
Caulivotrioloxin E
CID 170989759
(3-Hydroxycyclohexen-1-yl)methyl acetate
CID 101747675
5-(Cyclopenten-1-yl)-5-hydroxypent-2-ynoic acid
CID 129926879
Ethyl 4-(cyclopenten-1-yl)-4-hydroxybut-2-ynoate
CID 130127430
(3-Ethynylcyclohex-2-en-1-yl) acetate
CID 134897948
[(1R,5R)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10241726
[(1S,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245359
[(1R,5S)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245365
[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245374
[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10081331
[(1R,5R,6R)-5,6-dihydroxy-3-methylcyclohex-3-en-1-yl] acetate
CID 59076591

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate (CID 102245371) is [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate is C#CC1=C[C@@H](O)C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate?
The InChIKey is OJJMTHFTFNNVJT-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-8-4-9(12)6-10(5-8)13-7(2)11/h1,4,9-10,12H,5-6H2,2H3/t9-,10+/m1/s1.
What are the key properties of [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate?
[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate has a molecular weight of 180.20 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 102245371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).