benzyl 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

C27H34O3 — CID 122179732

IUPACbenzyl 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)OCc4ccccc4)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C27H34O3/c1-18(2)22-12-15-27-16-21(19(3)25(27)29)10-11-23(27)26(22,4)14-13-24(28)30-17-20-8-6-5-7-9-20/h5-9,21-23H,1,3,10-17H2,2,4H3/t21-,22+,23-,26+,27+/m0/s1
InChIKeyOZTQFTVGZCIRCV-XHMYXGOJSA-N
MW406.57 g/mol
LogP6.04
Rot. Bonds6

About benzyl 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

benzyl 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 122179732) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID122179732
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namebenzyl 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)OCc4ccccc4)[C@@H]2CC[C@H]1C3
InChIInChI=1S/C27H34O3/c1-18(2)22-12-15-27-16-21(19(3)25(27)29)10-11-23(27)26(22,4)14-13-24(28)30-17-20-8-6-5-7-9-20/h5-9,21-23H,1,3,10-17H2,2,4H3/t21-,22+,23-,26+,27+/m0/s1
InChIKeyOZTQFTVGZCIRCV-XHMYXGOJSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.04
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 benzyl 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 benzyl 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 benzyl 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 122179732) is benzyl 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 benzyl 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 benzyl 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)OCc4ccccc4)[C@@H]2CC[C@H]1C3.
What is the InChIKey of benzyl 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 OZTQFTVGZCIRCV-XHMYXGOJSA-N. The full InChI is InChI=1S/C27H34O3/c1-18(2)22-12-15-27-16-21(19(3)25(27)29)10-11-23(27)26(22,4)14-13-24(28)30-17-20-8-6-5-7-9-20/h5-9,21-23H,1,3,10-17H2,2,4H3/t21-,22+,23-,26+,27+/m0/s1.
What are the key properties of benzyl 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?
benzyl 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 406.57 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 122179732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).