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

C24H44O8 — CID 157318415

IUPAC(2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C[C@H](O)CO
InChIInChI=1S/C13H24O3.C11H20O5/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h8-12H,6-7H2,1-5H3;6-10,12-13H,4-5H2,1-3H3/t8-,9+,10-,11-,12-;6-,7-,8+,9+,10+/m10/s1
InChIKeyBDWMWLGSMODTOK-VWXGNRMTSA-N
MW460.61 g/mol
LogP3.18
Rot. Bonds6

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

(2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 157318415) has the molecular formula C24H44O8 and a molecular weight of 460.61 g/mol. Its IUPAC name is (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID157318415
Molecular FormulaC24H44O8
Molecular Weight460.61 g/mol
Exact Mass460.30
IUPAC Name(2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C[C@H](O)CO
InChIInChI=1S/C13H24O3.C11H20O5/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h8-12H,6-7H2,1-5H3;6-10,12-13H,4-5H2,1-3H3/t8-,9+,10-,11-,12-;6-,7-,8+,9+,10+/m10/s1
InChIKeyBDWMWLGSMODTOK-VWXGNRMTSA-N
XLogP3.18
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-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 (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 157318415) is (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC[C@@H](C)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C[C@H](O)CO.
What is the InChIKey of (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is BDWMWLGSMODTOK-VWXGNRMTSA-N. The full InChI is InChI=1S/C13H24O3.C11H20O5/c1-6-8(2)7-10-9(3)11-12(14-10)16-13(4,5)15-11;1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h8-12H,6-7H2,1-5H3;6-10,12-13H,4-5H2,1-3H3/t8-,9+,10-,11-,12-;6-,7-,8+,9+,10+/m10/s1.
What are the key properties of (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 460.61 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S,6aR)-2,2,6-trimethyl-5-[(2R)-2-methylbutyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 157318415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).