[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate

C15H14O4 — CID 162940569

IUPAC[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1
InChIInChI=1S/C15H14O4/c1-3-4-5-6-7-13-8-9-15(19-13)10-14(11-17-15)18-12(2)16/h7-9,14H,10-11H2,1-2H3/b13-7-/t14-,15-/m1/s1
InChIKeyDHCRCTPXDITURB-KWLXYHDNSA-N
MW258.27 g/mol
LogP1.53
Rot. Bonds1

About [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate

[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate (PubChem CID 162940569) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate.

Molecular Properties

Compound Name[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
PubChem CID162940569
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
SMILESCC#CC#C/C=C1/C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1
InChIInChI=1S/C15H14O4/c1-3-4-5-6-7-13-8-9-15(19-13)10-14(11-17-15)18-12(2)16/h7-9,14H,10-11H2,1-2H3/b13-7-/t14-,15-/m1/s1
InChIKeyDHCRCTPXDITURB-KWLXYHDNSA-N
XLogP1.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.53
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

7E-Mycosinyl acetate
CID 5458646
Tonghaosu
CID 5352496
2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4.4]non-3-ene
CID 103031
Tonghaosu, (Z)-
CID 5352494
[(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 14167380
[(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 44575224
(2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 44575220
(2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
CID 327392
[(3Z)-3-hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]nona-1,7-dien-6-yl] acetate
CID 6375530
(2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76960595
(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76960596
(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene
CID 76961451

Frequently Asked Questions

What is the IUPAC name of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate?
The IUPAC name of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate (CID 162940569) is [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate.
What is the SMILES notation for [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate?
The canonical SMILES for [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate is CC#CC#C/C=C1/C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1.
What is the InChIKey of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate?
The InChIKey is DHCRCTPXDITURB-KWLXYHDNSA-N. The full InChI is InChI=1S/C15H14O4/c1-3-4-5-6-7-13-8-9-15(19-13)10-14(11-17-15)18-12(2)16/h7-9,14H,10-11H2,1-2H3/b13-7-/t14-,15-/m1/s1.
What are the key properties of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate?
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate is sourced from PubChem (CID 162940569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).