[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate

C17H28O6 — CID 59169519

IUPAC[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@H](O)[C@@]1(COC(=O)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C17H28O6/c1-8-11(18)17(9-20-14(19)15(3,4)5)10(2)12-13(23-17)22-16(6,7)21-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11-,12+,13-,17-/m0/s1
InChIKeyIJZYCDWVDOXFFR-QLLRCSDMSA-N
MW328.41 g/mol
LogP2.01
Rot. Bonds4

About [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate

[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59169519) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID59169519
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
SMILESC=C[C@H](O)[C@@]1(COC(=O)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C
InChIInChI=1S/C17H28O6/c1-8-11(18)17(9-20-14(19)15(3,4)5)10(2)12-13(23-17)22-16(6,7)21-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11-,12+,13-,17-/m0/s1
InChIKeyIJZYCDWVDOXFFR-QLLRCSDMSA-N
XLogP2.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate (CID 59169519) is [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is C=C[C@H](O)[C@@]1(COC(=O)C(C)(C)C)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IJZYCDWVDOXFFR-QLLRCSDMSA-N. The full InChI is InChI=1S/C17H28O6/c1-8-11(18)17(9-20-14(19)15(3,4)5)10(2)12-13(23-17)22-16(6,7)21-12/h8,10-13,18H,1,9H2,2-7H3/t10-,11-,12+,13-,17-/m0/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate?
[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 328.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59169519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).