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

C13H24O3 — CID 58077808

IUPAC(3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC(C)C[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C13H24O3/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11/h8-12H,6-7H2,1-5H3/t8?,9-,10+,11?,12+/m0/s1
InChIKeyHALZZGWURSVHJC-AUCPDYOHSA-N
MW228.33 g/mol
LogP2.94
Rot. Bonds3

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

(3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 58077808) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID58077808
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC(C)C[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C
InChIInChI=1S/C13H24O3/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11/h8-12H,6-7H2,1-5H3/t8?,9-,10+,11?,12+/m0/s1
InChIKeyHALZZGWURSVHJC-AUCPDYOHSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 58077808) is (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC(C)C[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C.
What is the InChIKey of (3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is HALZZGWURSVHJC-AUCPDYOHSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-8(2)7-10-9(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,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-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,6S)-2,2,6-trimethyl-5-(2-methylbutyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 58077808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).