dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane

C16H27AlO2 — CID 138971086

IUPACdimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane
SMILESC[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C#C[Al](C)C
InChIInChI=1S/C14H21O2.2CH3.Al/c1-4-11(2)13-12(3)7-9-14(16-13)8-5-6-10-15-14;;;/h11-13H,5-10H2,2-3H3;2*1H3;/t11-,12+,13+,14-;;;/m0.../s1
InChIKeyIQFNRGWJGTWEMK-DVBTUHJXSA-N
MW278.37 g/mol
LogP3.63
Rot. Bonds1

About dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane

dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane (PubChem CID 138971086) has the molecular formula C16H27AlO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane.

Molecular Properties

Compound Namedimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane
PubChem CID138971086
Molecular FormulaC16H27AlO2
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Namedimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane
SMILESC[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C#C[Al](C)C
InChIInChI=1S/C14H21O2.2CH3.Al/c1-4-11(2)13-12(3)7-9-14(16-13)8-5-6-10-15-14;;;/h11-13H,5-10H2,2-3H3;2*1H3;/t11-,12+,13+,14-;;;/m0.../s1
InChIKeyIQFNRGWJGTWEMK-DVBTUHJXSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5-methyl-1,7-dioxaspiro[5.5]undecane
CID 11062843
(2S,4R,6R,8S)-2,4,8-Trimethyl-1,7-dioxaspiro-[5.5]undecane
CID 10442731
(2S,3R,6S)-3-methyl-2-pentan-3-yl-1,7-dioxaspiro[5.5]undecane
CID 10999136
(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
CID 134962886
(4S,6S)-4-methyl-1,7-dioxaspiro[5.5]undecane
CID 134965330
(4R,6S)-4-methyl-1,7-dioxaspiro[5.5]undecane
CID 134965360
(5R,6S)-5-ethyl-1,7-dioxaspiro[5.5]undecane
CID 134986769
9-Ethyl-2-methyl-1,7-dioxaspiro[5.5]undecane
CID 10104199
(5S,11S)-5,11-dimethyl-1,7-dioxaspiro[5.5]undecane
CID 12705597
(5S,11S)-5,11-diethyl-1,7-dioxaspiro[5.5]undecane
CID 15722715
(5S,11S)-5,11-dipropyl-1,7-dioxaspiro[5.5]undecane
CID 15722716
(2S,4R,6S,8R)-2,4,8-trimethyl-1,7-dioxaspiro[5.5]undecane
CID 102243087

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane?
The IUPAC name of dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane (CID 138971086) is dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane.
What is the SMILES notation for dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane?
The canonical SMILES for dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane is C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C#C[Al](C)C.
What is the InChIKey of dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane?
The InChIKey is IQFNRGWJGTWEMK-DVBTUHJXSA-N. The full InChI is InChI=1S/C14H21O2.2CH3.Al/c1-4-11(2)13-12(3)7-9-14(16-13)8-5-6-10-15-14;;;/h11-13H,5-10H2,2-3H3;2*1H3;/t11-,12+,13+,14-;;;/m0.../s1.
What are the key properties of dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane?
dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane has a molecular weight of 278.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane is sourced from PubChem (CID 138971086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).