[(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

C19H22O5 — CID 162929776

IUPAC[(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
SMILESCC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H]2O[C@@H]12
InChIInChI=1S/C19H22O5/c1-4-5-6-7-8-15-17-18(23-17)19(24-15)10-9-14(12-21-19)22-16(20)11-13(2)3/h8,13-14,17-18H,9-12H2,1-3H3/b15-8-/t14-,17-,18-,19-/m0/s1
InChIKeyIZOBIZVXEKNCNN-LZTGIUHVSA-N
MW330.38 g/mol
LogP2.16
Rot. Bonds3

About [(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

[(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 (PubChem CID 162929776) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162929776
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name[(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
SMILESCC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H]2O[C@@H]12
InChIInChI=1S/C19H22O5/c1-4-5-6-7-8-15-17-18(23-17)19(24-15)10-9-14(12-21-19)22-16(20)11-13(2)3/h8,13-14,17-18H,9-12H2,1-3H3/b15-8-/t14-,17-,18-,19-/m0/s1
InChIKeyIZOBIZVXEKNCNN-LZTGIUHVSA-N
XLogP2.16
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.16
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,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] 3-methylbutanoate with MolForge

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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
Lactiflorasyne
CID 147110
[(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,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,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
[(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
Butanoic acid, 3-methyl-, (1R,2R,4E,5S,5'S)-4-(2,4-hexadiyn-1-ylidene)tetrahydrospiro(3,6-dioxabicyclo(3.1.0)hexane-2,2'-(2H)pyran)-5'-yl ester
CID 72941671
[(1R,2R,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] 3-methylbutanoate
CID 5471460
[(1R,2R,4E,5S)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] acetate
CID 5471461

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(=O)CC(C)C)CO2)[C@H]2O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is IZOBIZVXEKNCNN-LZTGIUHVSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-5-6-7-8-15-17-18(23-17)19(24-15)10-9-14(12-21-19)22-16(20)11-13(2)3/h8,13-14,17-18H,9-12H2,1-3H3/b15-8-/t14-,17-,18-,19-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 330.38 g/mol, XLogP of 2.16, 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,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,6'-oxane]-3'-yl] 3-methylbutanoate is sourced from PubChem (CID 162929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).