methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate

C20H30O3 — CID 44576148

IUPACmethyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(C(C)=O)CC[C@@]23C[C@@H]4[C@@H](CC21)[C@@]4(C)C3
InChIInChI=1S/C20H30O3/c1-12(21)13-5-8-20-10-15-14(19(15,3)11-20)9-16(20)18(13,2)7-6-17(22)23-4/h13-16H,5-11H2,1-4H3/t13?,14-,15-,16?,18-,19-,20+/m1/s1
InChIKeyYHMZNLLPIFLTSK-QOLHWYMLSA-N
MW318.46 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate

methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate (PubChem CID 44576148) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
PubChem CID44576148
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Namemethyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate
SMILESCOC(=O)CC[C@]1(C)C(C(C)=O)CC[C@@]23C[C@@H]4[C@@H](CC21)[C@@]4(C)C3
InChIInChI=1S/C20H30O3/c1-12(21)13-5-8-20-10-15-14(19(15,3)11-20)9-16(20)18(13,2)7-6-17(22)23-4/h13-16H,5-11H2,1-4H3/t13?,14-,15-,16?,18-,19-,20+/m1/s1
InChIKeyYHMZNLLPIFLTSK-QOLHWYMLSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The IUPAC name of methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate (CID 44576148) is methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The canonical SMILES for methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate is COC(=O)CC[C@]1(C)C(C(C)=O)CC[C@@]23C[C@@H]4[C@@H](CC21)[C@@]4(C)C3.
What is the InChIKey of methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
The InChIKey is YHMZNLLPIFLTSK-QOLHWYMLSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(21)13-5-8-20-10-15-14(19(15,3)11-20)9-16(20)18(13,2)7-6-17(22)23-4/h13-16H,5-11H2,1-4H3/t13?,14-,15-,16?,18-,19-,20+/m1/s1.
What are the key properties of methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate?
methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate has a molecular weight of 318.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5S,8R,9R,10R)-4-acetyl-5,9-dimethyl-5-tetracyclo[7.2.1.01,6.08,10]dodecanyl]propanoate is sourced from PubChem (CID 44576148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).