diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate

C24H28O6 — CID 124914804

IUPACdiethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1[C@@H]2C(=O)[C@@H]3[C@@H]4C5C6[C@@H](CC[C@@H]63)[C@H]3C(=O)[C@@H]1[C@@H]([C@@H]53)[C@H]42
InChIInChI=1S/C24H28O6/c1-3-29-23(27)20(24(28)30-4-2)17-18-15-13-10(21(18)25)7-5-6-8-9(7)12(13)14-11(8)22(26)19(17)16(14)15/h7-20H,3-6H2,1-2H3/t7-,8+,9?,10-,11+,12?,13-,14-,15+,16+,17?,18-,19-/m1/s1
InChIKeyMKFVYQPUKYMICH-DKINMDPPSA-N
MW412.48 g/mol
LogP1.75
Rot. Bonds5

About diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate

diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate (PubChem CID 124914804) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate
PubChem CID124914804
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Namediethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1[C@@H]2C(=O)[C@@H]3[C@@H]4C5C6[C@@H](CC[C@@H]63)[C@H]3C(=O)[C@@H]1[C@@H]([C@@H]53)[C@H]42
InChIInChI=1S/C24H28O6/c1-3-29-23(27)20(24(28)30-4-2)17-18-15-13-10(21(18)25)7-5-6-8-9(7)12(13)14-11(8)22(26)19(17)16(14)15/h7-20H,3-6H2,1-2H3/t7-,8+,9?,10-,11+,12?,13-,14-,15+,16+,17?,18-,19-/m1/s1
InChIKeyMKFVYQPUKYMICH-DKINMDPPSA-N
XLogP1.75
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate (CID 124914804) is diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate is CCOC(=O)C(C(=O)OCC)C1[C@@H]2C(=O)[C@@H]3[C@@H]4C5C6[C@@H](CC[C@@H]63)[C@H]3C(=O)[C@@H]1[C@@H]([C@@H]53)[C@H]42.
What is the InChIKey of diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate?
The InChIKey is MKFVYQPUKYMICH-DKINMDPPSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-29-23(27)20(24(28)30-4-2)17-18-15-13-10(21(18)25)7-5-6-8-9(7)12(13)14-11(8)22(26)19(17)16(14)15/h7-20H,3-6H2,1-2H3/t7-,8+,9?,10-,11+,12?,13-,14-,15+,16+,17?,18-,19-/m1/s1.
What are the key properties of diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate?
diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate has a molecular weight of 412.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,2S,3S,4R,5S,7R,9R,11R,12R,15S)-6,10-dioxo-8-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadecanyl]propanedioate is sourced from PubChem (CID 124914804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).