[(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

C18H18O5 — CID 162865863

IUPAC[(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
SMILESCC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)[C@H]2O[C@@H]12
InChIInChI=1S/C18H18O5/c1-4-5-6-7-8-13-16-17(22-16)18(23-13)14(9-10-20-18)21-15(19)11-12(2)3/h8-10,12,14,16-17H,11H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyAVBDYCCRUUGQMY-DKIMLUQUSA-N
MW314.34 g/mol
LogP1.89
Rot. Bonds3

About [(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

[(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 (PubChem CID 162865863) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162865863
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[(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
SMILESCC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)[C@H]2O[C@@H]12
InChIInChI=1S/C18H18O5/c1-4-5-6-7-8-13-16-17(22-16)18(23-13)14(9-10-20-18)21-15(19)11-12(2)3/h8-10,12,14,16-17H,11H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyAVBDYCCRUUGQMY-DKIMLUQUSA-N
XLogP1.89
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.89
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 [(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 with MolForge

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Related Compounds

Hkcljbndomxpcy-ctjdijsbsa-
CID 21726157
Leoznwwipmvkhh-nfnysahwsa-
CID 21726158
[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 2-methylbut-2-enoate
CID 162870098
[(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
[(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
[(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#CC#CC=C1O[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)[C@H]2O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is AVBDYCCRUUGQMY-DKIMLUQUSA-N. The full InChI is InChI=1S/C18H18O5/c1-4-5-6-7-8-13-16-17(22-16)18(23-13)14(9-10-20-18)21-15(19)11-12(2)3/h8-10,12,14,16-17H,11H2,1-3H3/t14-,16-,17-,18-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 314.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162865863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).