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

C15H13ClO5 — CID 73035667

IUPAC(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate
SMILESCC#CC#CC=C1OC2(OC=CC2OC(C)=O)C(O)C1Cl
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
InChIKeyOMTKEJWBQVTEHK-UHFFFAOYSA-N
MW308.72 g/mol
LogP1.07
Rot. Bonds1

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

(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate (PubChem CID 73035667) has the molecular formula C15H13ClO5 and a molecular weight of 308.72 g/mol. Its IUPAC name is (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate.

Molecular Properties

Compound Name(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate
PubChem CID73035667
Molecular FormulaC15H13ClO5
Molecular Weight308.72 g/mol
Exact Mass308.05
IUPAC Name(3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate
SMILESCC#CC#CC=C1OC2(OC=CC2OC(C)=O)C(O)C1Cl
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
InChIKeyOMTKEJWBQVTEHK-UHFFFAOYSA-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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Related Compounds

Flosculins A
CID 11630937
Flosculin A
CID 176513877
[(3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162869444
[(2E,3R,4S,5S,8R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 101802219
[(2E,3S,4R,5R,9R)-3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl] acetate
CID 102177277
(3-Chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,10-dioxaspiro[4.5]decan-8-yl) acetate
CID 162869443

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate?
The IUPAC name of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate (CID 73035667) is (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 (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate?
The canonical SMILES for (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate is CC#CC#CC=C1OC2(OC=CC2OC(C)=O)C(O)C1Cl.
What is the InChIKey of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate?
The InChIKey is OMTKEJWBQVTEHK-UHFFFAOYSA-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.
What are the key properties of (3-chloro-2-hexa-2,4-diynylidene-4-hydroxy-1,6-dioxaspiro[4.4]non-7-en-9-yl) acetate?
(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 (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 73035667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).