[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate

C16H16O5 — CID 163189538

IUPAC[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
SMILESCC#CC#C/C=C1/O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12
InChIInChI=1S/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16-/m0/s1
InChIKeyZDCLDOZKWHHBMR-NVVYVOQWSA-N
MW288.30 g/mol
LogP1.13
Rot. Bonds1

About [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate

[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate (PubChem CID 163189538) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
PubChem CID163189538
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
SMILESCC#CC#C/C=C1/O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12
InChIInChI=1S/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16-/m0/s1
InChIKeyZDCLDOZKWHHBMR-NVVYVOQWSA-N
XLogP1.13
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate with MolForge

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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
[(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
(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
[(3R,4R,5S,8R)-2-hexa-2,4-diynylidene-3,4-dihydroxy-1,10-dioxaspiro[4.5]decan-8-yl] acetate
CID 162990807
(1R,2S,3'S,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163080413
(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-ol
CID 163185525
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate?
The IUPAC name of [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate (CID 163189538) is [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate.
What is the SMILES notation for [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate?
The canonical SMILES for [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate is CC#CC#C/C=C1/O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12.
What is the InChIKey of [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate?
The InChIKey is ZDCLDOZKWHHBMR-NVVYVOQWSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-4-5-6-7-13-14-15(20-14)16(21-13)9-8-12(10-18-16)19-11(2)17/h7,12,14-15H,8-10H2,1-2H3/b13-7+/t12-,14+,15+,16-/m0/s1.
What are the key properties of [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate?
[(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate has a molecular weight of 288.30 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3'S,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate is sourced from PubChem (CID 163189538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).