[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate

C15H12O4 — CID 92973365

IUPAC[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1
InChIInChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15-/m1/s1
InChIKeyXQVRVLVORPSYNU-KWLXYHDNSA-N
MW256.26 g/mol
LogP1.66
Rot. Bonds1

About [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate

[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate (PubChem CID 92973365) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate.

Molecular Properties

Compound Name[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
PubChem CID92973365
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1
InChIInChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15-/m1/s1
InChIKeyXQVRVLVORPSYNU-KWLXYHDNSA-N
XLogP1.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate?
The IUPAC name of [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate (CID 92973365) is [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate.
What is the SMILES notation for [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate?
The canonical SMILES for [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate is CC#CC#C/C=C1/C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1.
What is the InChIKey of [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate?
The InChIKey is XQVRVLVORPSYNU-KWLXYHDNSA-N. The full InChI is InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7-/t14-,15-/m1/s1.
What are the key properties of [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate?
[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate has a molecular weight of 256.26 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate is sourced from PubChem (CID 92973365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).