(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane

C25H48O8 — CID 157223494

IUPAC(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane
SMILESC.CC[C@@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.CC[C@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/2C12H22O4.CH4/c2*1-6-12(5,13)9-7(2)8-10(14-9)16-11(3,4)15-8;/h2*7-10,13H,6H2,1-5H3;1H4/t7-,8+,9-,10+,12+;7-,8+,9-,10+,12-;/m00./s1
InChIKeyATGPZFLOPXHPCL-JKMCTAHOSA-N
MW476.65 g/mol
LogP3.96
Rot. Bonds4

About (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane

(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane (PubChem CID 157223494) has the molecular formula C25H48O8 and a molecular weight of 476.65 g/mol. Its IUPAC name is (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane.

Molecular Properties

Compound Name(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane
PubChem CID157223494
Molecular FormulaC25H48O8
Molecular Weight476.65 g/mol
Exact Mass476.33
IUPAC Name(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane
SMILESC.CC[C@@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.CC[C@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/2C12H22O4.CH4/c2*1-6-12(5,13)9-7(2)8-10(14-9)16-11(3,4)15-8;/h2*7-10,13H,6H2,1-5H3;1H4/t7-,8+,9-,10+,12+;7-,8+,9-,10+,12-;/m00./s1
InChIKeyATGPZFLOPXHPCL-JKMCTAHOSA-N
XLogP3.96
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane?
The IUPAC name of (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane (CID 157223494) is (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane.
What is the SMILES notation for (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane?
The canonical SMILES for (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane is C.CC[C@@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.CC[C@](C)(O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane?
The InChIKey is ATGPZFLOPXHPCL-JKMCTAHOSA-N. The full InChI is InChI=1S/2C12H22O4.CH4/c2*1-6-12(5,13)9-7(2)8-10(14-9)16-11(3,4)15-8;/h2*7-10,13H,6H2,1-5H3;1H4/t7-,8+,9-,10+,12+;7-,8+,9-,10+,12-;/m00./s1.
What are the key properties of (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane?
(2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane has a molecular weight of 476.65 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;(2S)-2-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]butan-2-ol;methane is sourced from PubChem (CID 157223494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).