(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane

C9H16O3 — CID 134892663

IUPAC(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane
SMILESC[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CO1
InChIInChI=1S/C9H16O3/c1-6(7-4-10-7)8-5-11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyFSPLUIMETIDDEH-PRJMDXOYSA-N
MW172.22 g/mol
LogP1.17
Rot. Bonds2

About (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane

(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane (PubChem CID 134892663) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane
PubChem CID134892663
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane
SMILESC[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CO1
InChIInChI=1S/C9H16O3/c1-6(7-4-10-7)8-5-11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyFSPLUIMETIDDEH-PRJMDXOYSA-N
XLogP1.17
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.17
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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Related Compounds

CID 10942724
CID 10942724
CID 134860824
CID 134860824
CID 11052111
CID 11052111
CID 15534164
CID 15534164
CID 129840790
CID 129840790
CID 129841094
CID 129841094
CID 134854800
CID 134854800
CID 134878060
CID 134878060
CID 134895149
CID 134895149
CID 134895203
CID 134895203
CID 135081936
CID 135081936
CID 135081937
CID 135081937

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane?
The IUPAC name of (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane (CID 134892663) is (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane.
What is the SMILES notation for (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane?
The canonical SMILES for (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane is C[C@@H]([C@@H]1COC(C)(C)O1)[C@H]1CO1.
What is the InChIKey of (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane?
The InChIKey is FSPLUIMETIDDEH-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(7-4-10-7)8-5-11-9(2,3)12-8/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1.
What are the key properties of (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane?
(4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane has a molecular weight of 172.22 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-4-[(1R)-1-[(2S)-oxiran-2-yl]ethyl]-1,3-dioxolane is sourced from PubChem (CID 134892663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).