[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate

C18H20O6 — CID 15736703

IUPAC[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC#CC#C/C=C1\O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H20O6/c1-4-5-6-7-10-15-16(22-13(2)19)17(23-14(3)20)18(24-15)11-8-9-12-21-18/h10,16-17H,8-9,11-12H2,1-3H3/b15-10-/t16-,17+,18-/m1/s1
InChIKeyZUVKMJVHYBUAHI-RRYGTVMJSA-N
MW332.35 g/mol
LogP1.69
Rot. Bonds2

About [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate

[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate (PubChem CID 15736703) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate.

Molecular Properties

Compound Name[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
PubChem CID15736703
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
SMILESCC#CC#C/C=C1\O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H20O6/c1-4-5-6-7-10-15-16(22-13(2)19)17(23-14(3)20)18(24-15)11-8-9-12-21-18/h10,16-17H,8-9,11-12H2,1-3H3/b15-10-/t16-,17+,18-/m1/s1
InChIKeyZUVKMJVHYBUAHI-RRYGTVMJSA-N
XLogP1.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Hkcljbndomxpcy-ctjdijsbsa-
CID 21726157
Leoznwwipmvkhh-nfnysahwsa-
CID 21726158
[(2E,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate
CID 21726159
[(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
(1R,2S,4Z,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 162870770
[(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875033
[(1S,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 162875034
[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbut-2-enoate
CID 162888151
[(1S,2R,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbut-2-enoate
CID 162888152
[(1S,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] 3-methylbutanoate
CID 162929776

Frequently Asked Questions

What is the IUPAC name of [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The IUPAC name of [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate (CID 15736703) is [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate.
What is the SMILES notation for [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The canonical SMILES for [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate is CC#CC#C/C=C1\O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
The InChIKey is ZUVKMJVHYBUAHI-RRYGTVMJSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-5-6-7-10-15-16(22-13(2)19)17(23-14(3)20)18(24-15)11-8-9-12-21-18/h10,16-17H,8-9,11-12H2,1-3H3/b15-10-/t16-,17+,18-/m1/s1.
What are the key properties of [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate?
[(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate has a molecular weight of 332.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,3S,4S,5R)-4-acetyloxy-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decan-3-yl] acetate is sourced from PubChem (CID 15736703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).