cyclohexyl 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

C26H38O3 — CID 122179731

IUPACcyclohexyl 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)OC4CCCCC4)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C26H38O3/c1-17(2)21-12-15-26-16-19(18(3)24(26)28)10-11-22(26)25(21,4)14-13-23(27)29-20-8-6-5-7-9-20/h19-22H,1,3,5-16H2,2,4H3/t19-,21+,22-,25+,26+/m0/s1
InChIKeyNLPSCJTVXQJMIE-JDTMTQPXSA-N
MW398.59 g/mol
LogP6.18
Rot. Bonds5

About cyclohexyl 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

cyclohexyl 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 122179731) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is cyclohexyl 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 Namecyclohexyl 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 CID122179731
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Namecyclohexyl 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)OC4CCCCC4)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C26H38O3/c1-17(2)21-12-15-26-16-19(18(3)24(26)28)10-11-22(26)25(21,4)14-13-23(27)29-20-8-6-5-7-9-20/h19-22H,1,3,5-16H2,2,4H3/t19-,21+,22-,25+,26+/m0/s1
InChIKeyNLPSCJTVXQJMIE-JDTMTQPXSA-N
XLogP6.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.18
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 cyclohexyl 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 cyclohexyl 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 cyclohexyl 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 122179731) is cyclohexyl 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 cyclohexyl 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 cyclohexyl 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)OC4CCCCC4)[C@@H]2CC[C@H]1C3.
What is the InChIKey of cyclohexyl 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 NLPSCJTVXQJMIE-JDTMTQPXSA-N. The full InChI is InChI=1S/C26H38O3/c1-17(2)21-12-15-26-16-19(18(3)24(26)28)10-11-22(26)25(21,4)14-13-23(27)29-20-8-6-5-7-9-20/h19-22H,1,3,5-16H2,2,4H3/t19-,21+,22-,25+,26+/m0/s1.
What are the key properties of cyclohexyl 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?
cyclohexyl 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 398.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 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 122179731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).