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

C19H22O4 — CID 163092799

IUPAC[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1/C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1
InChIInChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3/b16-8-/t17-,19-/m1/s1
InChIKeyOREUTJZDPOZILC-BLUWKUTNSA-N
MW314.38 g/mol
LogP2.95
Rot. Bonds3

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

[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate (PubChem CID 163092799) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
PubChem CID163092799
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1/C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1
InChIInChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3/b16-8-/t17-,19-/m1/s1
InChIKeyOREUTJZDPOZILC-BLUWKUTNSA-N
XLogP2.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.95
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,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 14037428
[(2Z,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 100924964
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 101802217
[(1S,2S,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbutanoate
CID 162865863
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
CID 163056800
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
CID 163056801
[(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
[(1S,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbutanoate
CID 163186323
[(2Z,5R,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate
CID 162915332
[(2Z,5R,8S)-2-penta-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163185434
(2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl) acetate
CID 142700954

Frequently Asked Questions

What is the IUPAC name of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate?
The IUPAC name of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate (CID 163092799) is [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate.
What is the SMILES notation for [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate?
The canonical SMILES for [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate is CC#CC#C/C=C1/C=C[C@]2(CC[C@@H](OC(=O)CC(C)C)CO2)O1.
What is the InChIKey of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate?
The InChIKey is OREUTJZDPOZILC-BLUWKUTNSA-N. The full InChI is InChI=1S/C19H22O4/c1-4-5-6-7-8-16-9-11-19(23-16)12-10-17(14-21-19)22-18(20)13-15(2)3/h8-9,11,15,17H,10,12-14H2,1-3H3/b16-8-/t17-,19-/m1/s1.
What are the key properties of [(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate?
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate has a molecular weight of 314.38 g/mol, XLogP of 2.95, 3 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-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate is sourced from PubChem (CID 163092799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).