(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C16H26O6 — CID 134879279

IUPAC(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=CCOC[C@H]1[C@@H]([C@H]2COC(C)(C)O2)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O6/c1-6-7-17-8-10-12(11-9-18-15(2,3)20-11)19-14-13(10)21-16(4,5)22-14/h6,10-14H,1,7-9H2,2-5H3/t10-,11+,12-,13+,14?/m0/s1
InChIKeyQWAYAXVYXDLVBJ-IZXDZPFWSA-N
MW314.38 g/mol
LogP1.83
Rot. Bonds5

About (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 134879279) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID134879279
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESC=CCOC[C@H]1[C@@H]([C@H]2COC(C)(C)O2)OC2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O6/c1-6-7-17-8-10-12(11-9-18-15(2,3)20-11)19-14-13(10)21-16(4,5)22-14/h6,10-14H,1,7-9H2,2-5H3/t10-,11+,12-,13+,14?/m0/s1
InChIKeyQWAYAXVYXDLVBJ-IZXDZPFWSA-N
XLogP1.83
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-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 (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 134879279) is (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is C=CCOC[C@H]1[C@@H]([C@H]2COC(C)(C)O2)OC2OC(C)(C)O[C@@H]21.
What is the InChIKey of (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is QWAYAXVYXDLVBJ-IZXDZPFWSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-7-17-8-10-12(11-9-18-15(2,3)20-11)19-14-13(10)21-16(4,5)22-14/h6,10-14H,1,7-9H2,2-5H3/t10-,11+,12-,13+,14?/m0/s1.
What are the key properties of (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 314.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-(prop-2-enoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 134879279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).