[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate

C23H38O7 — CID 11384795

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate
SMILESCCCC/C=C/[C@@H](CCC)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H38O7/c1-7-9-10-11-13-15(12-8-2)20(24)26-18-17(16-14-25-22(3,4)28-16)27-21-19(18)29-23(5,6)30-21/h11,13,15-19,21H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17-,18+,19-,21-/m1/s1
InChIKeyGMFJWOCWXQCDSL-UIERUHPHSA-N
MW426.55 g/mol
LogP4.09
Rot. Bonds9

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate (PubChem CID 11384795) has the molecular formula C23H38O7 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate
PubChem CID11384795
Molecular FormulaC23H38O7
Molecular Weight426.55 g/mol
Exact Mass426.26
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate
SMILESCCCC/C=C/[C@@H](CCC)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H38O7/c1-7-9-10-11-13-15(12-8-2)20(24)26-18-17(16-14-25-22(3,4)28-16)27-21-19(18)29-23(5,6)30-21/h11,13,15-19,21H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17-,18+,19-,21-/m1/s1
InChIKeyGMFJWOCWXQCDSL-UIERUHPHSA-N
XLogP4.09
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate (CID 11384795) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate is CCCC/C=C/[C@@H](CCC)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate?
The InChIKey is GMFJWOCWXQCDSL-UIERUHPHSA-N. The full InChI is InChI=1S/C23H38O7/c1-7-9-10-11-13-15(12-8-2)20(24)26-18-17(16-14-25-22(3,4)28-16)27-21-19(18)29-23(5,6)30-21/h11,13,15-19,21H,7-10,12,14H2,1-6H3/b13-11+/t15-,16-,17-,18+,19-,21-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate has a molecular weight of 426.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (E,2R)-2-propyloct-3-enoate is sourced from PubChem (CID 11384795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).