bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane

C56H120O8 — CID 157204706

IUPACbis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
SMILESC.C.C.C.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@H](C(C)(C)C)O1.CC1(C)O[C@H](C(C)(C)C)[C@@H](C(C)(C)C)O1
InChIInChI=1S/4C13H26O2.4CH4/c4*1-11(2,3)9-10(12(4,5)6)15-13(7,8)14-9;;;;/h4*9-10H,1-8H3;4*1H4/t2*9-,10+;2*9-,10-;;;;/m..10..../s1
InChIKeyARFGVHMFIKSNIA-MYEJNXFQSA-N
MW921.57 g/mol
LogP16.94
Rot. Bonds

About bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane

bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane (PubChem CID 157204706) has the molecular formula C56H120O8 and a molecular weight of 921.57 g/mol. Its IUPAC name is bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane.

Molecular Properties

Compound Namebis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
PubChem CID157204706
Molecular FormulaC56H120O8
Molecular Weight921.57 g/mol
Exact Mass920.90
IUPAC Namebis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
SMILESC.C.C.C.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@H](C(C)(C)C)O1.CC1(C)O[C@H](C(C)(C)C)[C@@H](C(C)(C)C)O1
InChIInChI=1S/4C13H26O2.4CH4/c4*1-11(2,3)9-10(12(4,5)6)15-13(7,8)14-9;;;;/h4*9-10H,1-8H3;4*1H4/t2*9-,10+;2*9-,10-;;;;/m..10..../s1
InChIKeyARFGVHMFIKSNIA-MYEJNXFQSA-N
XLogP16.94
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.57
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane?
The IUPAC name of bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane (CID 157204706) is bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane.
What is the SMILES notation for bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane?
The canonical SMILES for bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane is C.C.C.C.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.CC1(C)O[C@@H](C(C)(C)C)[C@H](C(C)(C)C)O1.CC1(C)O[C@H](C(C)(C)C)[C@@H](C(C)(C)C)O1.
What is the InChIKey of bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane?
The InChIKey is ARFGVHMFIKSNIA-MYEJNXFQSA-N. The full InChI is InChI=1S/4C13H26O2.4CH4/c4*1-11(2,3)9-10(12(4,5)6)15-13(7,8)14-9;;;;/h4*9-10H,1-8H3;4*1H4/t2*9-,10+;2*9-,10-;;;;/m..10..../s1.
What are the key properties of bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane?
bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane has a molecular weight of 921.57 g/mol, XLogP of 16.94, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane is sourced from PubChem (CID 157204706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).