[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate

C25H36O6 — CID 134990895

IUPAC[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1
InChIInChI=1S/C25H36O6/c1-14(26)30-16-7-8-22(2)15(11-16)5-6-17-18-12-20-25(31-20,24(4)28-9-10-29-24)23(18,3)13-19(27)21(17)22/h15-18,20-21H,5-13H2,1-4H3/t15-,16-,17+,18+,20-,21-,22+,23+,25-/m1/s1
InChIKeyJUAOEIMZKNKKLO-ZYYZMRBGSA-N
MW432.56 g/mol
LogP3.65
Rot. Bonds2

About [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate

[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate (PubChem CID 134990895) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate
PubChem CID134990895
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1
InChIInChI=1S/C25H36O6/c1-14(26)30-16-7-8-22(2)15(11-16)5-6-17-18-12-20-25(31-20,24(4)28-9-10-29-24)23(18,3)13-19(27)21(17)22/h15-18,20-21H,5-13H2,1-4H3/t15-,16-,17+,18+,20-,21-,22+,23+,25-/m1/s1
InChIKeyJUAOEIMZKNKKLO-ZYYZMRBGSA-N
XLogP3.65
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate?
The IUPAC name of [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate (CID 134990895) is [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate.
What is the SMILES notation for [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate?
The canonical SMILES for [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3C[C@H]3O[C@]32C2(C)OCCO2)C1.
What is the InChIKey of [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate?
The InChIKey is JUAOEIMZKNKKLO-ZYYZMRBGSA-N. The full InChI is InChI=1S/C25H36O6/c1-14(26)30-16-7-8-22(2)15(11-16)5-6-17-18-12-20-25(31-20,24(4)28-9-10-29-24)23(18,3)13-19(27)21(17)22/h15-18,20-21H,5-13H2,1-4H3/t15-,16-,17+,18+,20-,21-,22+,23+,25-/m1/s1.
What are the key properties of [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate?
[(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate has a molecular weight of 432.56 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,6S,7S,10S,11S,14R,16R)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-9-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-yl] acetate is sourced from PubChem (CID 134990895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).