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

C23H42O8 — CID 157241202

IUPAC3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane
SMILESC.C=CC[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C.C[C@@H]1C2OC(C)(C)O[C@H]2O[C@@H]1CC(O)CO
InChIInChI=1S/C11H20O5.C11H18O3.CH4/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10;1-5-6-8-7(2)9-10(12-8)14-11(3,4)13-9;/h6-10,12-13H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3;1H4/t6-,7?,8+,9?,10+;7-,8+,9?,10+;/m00./s1
InChIKeyAVFSUTDPORNUKM-MYBFRHDXSA-N
MW446.58 g/mol
LogP2.95
Rot. Bonds5

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

3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane (PubChem CID 157241202) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane.

Molecular Properties

Compound Name3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane
PubChem CID157241202
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Name3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane
SMILESC.C=CC[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C.C[C@@H]1C2OC(C)(C)O[C@H]2O[C@@H]1CC(O)CO
InChIInChI=1S/C11H20O5.C11H18O3.CH4/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10;1-5-6-8-7(2)9-10(12-8)14-11(3,4)13-9;/h6-10,12-13H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3;1H4/t6-,7?,8+,9?,10+;7-,8+,9?,10+;/m00./s1
InChIKeyAVFSUTDPORNUKM-MYBFRHDXSA-N
XLogP2.95
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane?
The IUPAC name of 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane (CID 157241202) is 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane.
What is the SMILES notation for 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane?
The canonical SMILES for 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane is C.C=CC[C@H]1O[C@@H]2OC(C)(C)OC2[C@H]1C.C[C@@H]1C2OC(C)(C)O[C@H]2O[C@@H]1CC(O)CO.
What is the InChIKey of 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane?
The InChIKey is AVFSUTDPORNUKM-MYBFRHDXSA-N. The full InChI is InChI=1S/C11H20O5.C11H18O3.CH4/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10;1-5-6-8-7(2)9-10(12-8)14-11(3,4)13-9;/h6-10,12-13H,4-5H2,1-3H3;5,7-10H,1,6H2,2-4H3;1H4/t6-,7?,8+,9?,10+;7-,8+,9?,10+;/m00./s1.
What are the key properties of 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane?
3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane has a molecular weight of 446.58 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5R,6S)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propane-1,2-diol;(3aR,5R,6S)-2,2,6-trimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole;methane is sourced from PubChem (CID 157241202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).