(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C13H24O3 — CID 15941622

IUPAC(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H](C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C13H24O3/c1-6-7-8(2)10-9(3)11-12(14-10)16-13(4,5)15-11/h8-12H,6-7H2,1-5H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyURPCPZJTWSNJGM-VSSNEEPJSA-N
MW228.33 g/mol
LogP2.94
Rot. Bonds3

About (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 15941622) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID15941622
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC[C@H](C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C13H24O3/c1-6-7-8(2)10-9(3)11-12(14-10)16-13(4,5)15-11/h8-12H,6-7H2,1-5H3/t8-,9+,10+,11+,12+/m0/s1
InChIKeyURPCPZJTWSNJGM-VSSNEEPJSA-N
XLogP2.94
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 15941622) is (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC[C@H](C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is URPCPZJTWSNJGM-VSSNEEPJSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-7-8(2)10-9(3)11-12(14-10)16-13(4,5)15-11/h8-12H,6-7H2,1-5H3/t8-,9+,10+,11+,12+/m0/s1.
What are the key properties of (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 228.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-2,2,6-trimethyl-5-[(2S)-pentan-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 15941622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).