(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane

C11H20O3 — CID 134895149

IUPAC(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H]1O[C@@H]1C
InChIInChI=1S/C11H20O3/c1-6(9-7(2)12-9)10-8(3)13-11(4,5)14-10/h6-10H,1-5H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyUQJCIQOGYUTMLB-ZJDVBMNYSA-N
MW200.28 g/mol
LogP1.95
Rot. Bonds2

About (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane

(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane (PubChem CID 134895149) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane
PubChem CID134895149
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane
SMILESC[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H]1O[C@@H]1C
InChIInChI=1S/C11H20O3/c1-6(9-7(2)12-9)10-8(3)13-11(4,5)14-10/h6-10H,1-5H3/t6-,7-,8+,9+,10+/m1/s1
InChIKeyUQJCIQOGYUTMLB-ZJDVBMNYSA-N
XLogP1.95
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane (CID 134895149) is (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane is C[C@@H]([C@@H]1OC(C)(C)O[C@H]1C)[C@@H]1O[C@@H]1C.
What is the InChIKey of (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane?
The InChIKey is UQJCIQOGYUTMLB-ZJDVBMNYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6(9-7(2)12-9)10-8(3)13-11(4,5)14-10/h6-10H,1-5H3/t6-,7-,8+,9+,10+/m1/s1.
What are the key properties of (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane?
(4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane has a molecular weight of 200.28 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2,4-trimethyl-5-[(1R)-1-[(2S,3R)-3-methyloxiran-2-yl]ethyl]-1,3-dioxolane is sourced from PubChem (CID 134895149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).