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

C18H20O4 — CID 163056801

IUPAC[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1\C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3/b15-8+/t16-,18-/m1/s1
InChIKeyBNSCLXCFIRYOIH-VZZNNSKRSA-N
MW300.35 g/mol
LogP2.56
Rot. Bonds3

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

[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate (PubChem CID 163056801) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
PubChem CID163056801
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
SMILESCC#CC#C/C=C1\C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1
InChIInChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3/b15-8+/t16-,18-/m1/s1
InChIKeyBNSCLXCFIRYOIH-VZZNNSKRSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.56
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,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940568
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940569
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940570
[(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
CID 163019297
[(2Z,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate
CID 163056800
[(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,8S)-2-penta-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] 3-methylbutanoate
CID 163185434
[(2Z,5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940571
[(5R,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] acetate
CID 162940572
[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
CID 163019296

Frequently Asked Questions

What is the IUPAC name of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate?
The IUPAC name of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate (CID 163056801) is [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate.
What is the SMILES notation for [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate?
The canonical SMILES for [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate is CC#CC#C/C=C1\C=C[C@]2(C[C@@H](OC(=O)CC(C)C)CO2)O1.
What is the InChIKey of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate?
The InChIKey is BNSCLXCFIRYOIH-VZZNNSKRSA-N. The full InChI is InChI=1S/C18H20O4/c1-4-5-6-7-8-15-9-10-18(22-15)12-16(13-20-18)21-17(19)11-14(2)3/h8-10,14,16H,11-13H2,1-3H3/b15-8+/t16-,18-/m1/s1.
What are the key properties of [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate?
[(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate has a molecular weight of 300.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5S,8R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-8-yl] 3-methylbutanoate is sourced from PubChem (CID 163056801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).