ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate

C26H40O3 — CID 169019451

IUPACethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C(=O)OCC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O3/c1-6-29-24(28)19-15-17-7-8-18-21-10-9-20(16(2)3)26(21,5)13-11-22(18)25(17,4)14-12-23(19)27/h17-22H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21-,22-,25-,26+/m0/s1
InChIKeyUOXXDCVNYDITNQ-YJIUQWKWSA-N
MW400.60 g/mol
LogP5.97
Rot. Bonds3

About ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate

ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate (PubChem CID 169019451) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
PubChem CID169019451
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Nameethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate
SMILESC=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C(=O)OCC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H40O3/c1-6-29-24(28)19-15-17-7-8-18-21-10-9-20(16(2)3)26(21,5)13-11-22(18)25(17,4)14-12-23(19)27/h17-22H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21-,22-,25-,26+/m0/s1
InChIKeyUOXXDCVNYDITNQ-YJIUQWKWSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate (CID 169019451) is ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate is C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(C(=O)OCC)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate?
The InChIKey is UOXXDCVNYDITNQ-YJIUQWKWSA-N. The full InChI is InChI=1S/C26H40O3/c1-6-29-24(28)19-15-17-7-8-18-21-10-9-20(16(2)3)26(21,5)13-11-22(18)25(17,4)14-12-23(19)27/h17-22H,2,6-15H2,1,3-5H3/t17-,18-,19?,20+,21-,22-,25-,26+/m0/s1.
What are the key properties of ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate?
ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate has a molecular weight of 400.60 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,8S,11R,12S,15R,16S)-2,16-dimethyl-5-oxo-15-prop-1-en-2-yltetracyclo[9.7.0.02,8.012,16]octadecane-6-carboxylate is sourced from PubChem (CID 169019451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).