[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate

C15H16O4 — CID 162870123

IUPAC[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate
SMILESCC#CC#CC=C1O[C@]2(CCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C15H16O4/c1-3-4-5-6-8-13-14(18-12(2)16)11-15(19-13)9-7-10-17-15/h8,14H,7,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyKJCLIZWIRSAGDL-HUUCEWRRSA-N
MW260.29 g/mol
LogP1.76
Rot. Bonds1

About [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate

[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate (PubChem CID 162870123) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate
PubChem CID162870123
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate
SMILESCC#CC#CC=C1O[C@]2(CCCO2)C[C@H]1OC(C)=O
InChIInChI=1S/C15H16O4/c1-3-4-5-6-8-13-14(18-12(2)16)11-15(19-13)9-7-10-17-15/h8,14H,7,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyKJCLIZWIRSAGDL-HUUCEWRRSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.76
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,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
(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
(4-Acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl) acetate
CID 318602
[(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
(3aS)-2-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 68035080
[(6E)-8-methoxy-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxol-5-yl] acetate
CID 121291287

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate?
The IUPAC name of [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate (CID 162870123) is [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate.
What is the SMILES notation for [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate?
The canonical SMILES for [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate is CC#CC#CC=C1O[C@]2(CCCO2)C[C@H]1OC(C)=O.
What is the InChIKey of [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate?
The InChIKey is KJCLIZWIRSAGDL-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-4-5-6-8-13-14(18-12(2)16)11-15(19-13)9-7-10-17-15/h8,14H,7,9-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate?
[(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate has a molecular weight of 260.29 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nonan-3-yl] acetate is sourced from PubChem (CID 162870123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).