methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

C21H30O3 — CID 122179726

IUPACmethyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C21H30O3/c1-13(2)16-8-11-21-12-15(14(3)19(21)23)6-7-17(21)20(16,4)10-9-18(22)24-5/h15-17H,1,3,6-12H2,2,4-5H3/t15-,16+,17-,20+,21+/m0/s1
InChIKeyUSEXTQQYAGYNSQ-ZHPHXZAZSA-N
MW330.47 g/mol
LogP4.47
Rot. Bonds4

About methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate

methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (PubChem CID 122179726) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
PubChem CID122179726
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate
SMILESC=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C21H30O3/c1-13(2)16-8-11-21-12-15(14(3)19(21)23)6-7-17(21)20(16,4)10-9-18(22)24-5/h15-17H,1,3,6-12H2,2,4-5H3/t15-,16+,17-,20+,21+/m0/s1
InChIKeyUSEXTQQYAGYNSQ-ZHPHXZAZSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The IUPAC name of methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate (CID 122179726) is methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate.
What is the SMILES notation for methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The canonical SMILES for methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is C=C1C(=O)[C@@]23CC[C@H](C(=C)C)[C@@](C)(CCC(=O)OC)[C@@H]2CC[C@H]1C3.
What is the InChIKey of methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
The InChIKey is USEXTQQYAGYNSQ-ZHPHXZAZSA-N. The full InChI is InChI=1S/C21H30O3/c1-13(2)16-8-11-21-12-15(14(3)19(21)23)6-7-17(21)20(16,4)10-9-18(22)24-5/h15-17H,1,3,6-12H2,2,4-5H3/t15-,16+,17-,20+,21+/m0/s1.
What are the key properties of methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate?
methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate has a molecular weight of 330.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4R,5R,6S,9S)-5-methyl-10-methylidene-11-oxo-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoate is sourced from PubChem (CID 122179726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).