methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate

C23H38O6 — CID 56639199

IUPACmethyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H38O6/c1-5-6-9-12-17(24)15-16-19-18(13-10-7-8-11-14-20(25)26-4)21-22(27-19)29-23(2,3)28-21/h15-16,18-19,21-22H,5-14H2,1-4H3/t18-,19-,21-,22-/m1/s1
InChIKeyVRXCZHTTZDBYMB-UGESXGAOSA-N
MW410.55 g/mol
LogP4.70
Rot. Bonds13

About methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate

methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate (PubChem CID 56639199) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate
PubChem CID56639199
Molecular FormulaC23H38O6
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Namemethyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate
SMILESCCCCCC(=O)C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C23H38O6/c1-5-6-9-12-17(24)15-16-19-18(13-10-7-8-11-14-20(25)26-4)21-22(27-19)29-23(2,3)28-21/h15-16,18-19,21-22H,5-14H2,1-4H3/t18-,19-,21-,22-/m1/s1
InChIKeyVRXCZHTTZDBYMB-UGESXGAOSA-N
XLogP4.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate?
The IUPAC name of methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate (CID 56639199) is methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate.
What is the SMILES notation for methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate?
The canonical SMILES for methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate is CCCCCC(=O)C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate?
The InChIKey is VRXCZHTTZDBYMB-UGESXGAOSA-N. The full InChI is InChI=1S/C23H38O6/c1-5-6-9-12-17(24)15-16-19-18(13-10-7-8-11-14-20(25)26-4)21-22(27-19)29-23(2,3)28-21/h15-16,18-19,21-22H,5-14H2,1-4H3/t18-,19-,21-,22-/m1/s1.
What are the key properties of methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate?
methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate has a molecular weight of 410.55 g/mol, XLogP of 4.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(3-oxooct-1-enyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]heptanoate is sourced from PubChem (CID 56639199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).