[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate

C16H16O4 — CID 100924964

IUPAC[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1
InChIInChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7-/t15-,16-/m0/s1
InChIKeyMAHUDAPJBQCAMM-BKZJWICZSA-N
MW272.30 g/mol
LogP1.92
Rot. Bonds1

About [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate

[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate (PubChem CID 100924964) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate.

Molecular Properties

Compound Name[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
PubChem CID100924964
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1
InChIInChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7-/t15-,16-/m0/s1
InChIKeyMAHUDAPJBQCAMM-BKZJWICZSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
[(2E,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 14037428
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 101802217
[(2E,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163092797
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163092798
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163092799
[(2Z,5R,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 162915332
(2Z)-2-(2,4-Hexadiynylidene)-3,4-diacetoxy-1,6-dioxaspiro(4,5)decane
CID 5806109
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 15736703
[(2Z,3R,4R,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 168327563
[(2Z,5R,8S)-2-penta-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163185434
(4-Acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl) acetate
CID 318602

Frequently Asked Questions

What is the IUPAC name of [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate?
The IUPAC name of [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate (CID 100924964) is [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate.
What is the SMILES notation for [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate?
The canonical SMILES for [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate is CC#CC#C/C=C1/C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1.
What is the InChIKey of [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate?
The InChIKey is MAHUDAPJBQCAMM-BKZJWICZSA-N. The full InChI is InChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7-/t15-,16-/m0/s1.
What are the key properties of [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate?
[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate has a molecular weight of 272.30 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate is sourced from PubChem (CID 100924964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).