[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate

C15H13ClO5 — CID 11630937

IUPAC[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
SMILESCC#CC#C/C=C1/O[C@@]2(OC=C[C@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl
InChIInChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1
InChIKeyOMTKEJWBQVTEHK-ZLGGFXMGSA-N
MW308.72 g/mol
LogP1.07
Rot. Bonds1

About [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate

[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate (PubChem CID 11630937) has the molecular formula C15H13ClO5 and a molecular weight of 308.72 g/mol. Its IUPAC name is [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate.

Molecular Properties

Compound Name[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
PubChem CID11630937
Molecular FormulaC15H13ClO5
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
SMILESCC#CC#C/C=C1/O[C@@]2(OC=C[C@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl
InChIInChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1
InChIKeyOMTKEJWBQVTEHK-ZLGGFXMGSA-N
XLogP1.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate?
The IUPAC name of [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate (CID 11630937) is [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate.
What is the SMILES notation for [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate?
The canonical SMILES for [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate is CC#CC#C/C=C1/O[C@@]2(OC=C[C@H]2OC(C)=O)[C@@H](O)[C@@H]1Cl.
What is the InChIKey of [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate?
The InChIKey is OMTKEJWBQVTEHK-ZLGGFXMGSA-N. The full InChI is InChI=1S/C15H13ClO5/c1-3-4-5-6-7-11-13(16)14(18)15(21-11)12(8-9-19-15)20-10(2)17/h7-9,12-14,18H,1-2H3/b11-7+/t12-,13-,14+,15-/m1/s1.
What are the key properties of [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate?
[(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate has a molecular weight of 308.72 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,3S,4R,5S,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate is sourced from PubChem (CID 11630937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).