methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C17H28O5 — CID 16664647

IUPACmethyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H28O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h9-10,12-13,15-16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,15-,16-/m1/s1
InChIKeyKJWKGGUAQLOQBK-ACTQEIAASA-N
MW312.41 g/mol
LogP3.18
Rot. Bonds7

About methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 16664647) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID16664647
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H28O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h9-10,12-13,15-16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,15-,16-/m1/s1
InChIKeyKJWKGGUAQLOQBK-ACTQEIAASA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 16664647) is methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCCCC/C=C\C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is KJWKGGUAQLOQBK-ACTQEIAASA-N. The full InChI is InChI=1S/C17H28O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h9-10,12-13,15-16H,5-8,11H2,1-4H3/b10-9-/t12-,13?,15-,16-/m1/s1.
What are the key properties of methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 312.41 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6R,6aR)-5-[(Z)-hept-1-enyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 16664647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).