ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate

C21H28O5 — CID 11013838

IUPACethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2CC(=O)[C@H]3C[C@@H]4OCC[C@@H]4[C@H]3[C@@]12C
InChIInChI=1S/C21H28O5/c1-4-25-19(24)10-14-11(2)7-17(23)15-9-16(22)13-8-18-12(5-6-26-18)20(13)21(14,15)3/h7,12-15,18,20H,4-6,8-10H2,1-3H3/t12-,13+,14+,15-,18-,20+,21-/m0/s1
InChIKeyLGRXDIYHNAPHFM-AMOUDFBRSA-N
MW360.45 g/mol
LogP2.72
Rot. Bonds3

About ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate

ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate (PubChem CID 11013838) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate
PubChem CID11013838
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Nameethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2CC(=O)[C@H]3C[C@@H]4OCC[C@@H]4[C@H]3[C@@]12C
InChIInChI=1S/C21H28O5/c1-4-25-19(24)10-14-11(2)7-17(23)15-9-16(22)13-8-18-12(5-6-26-18)20(13)21(14,15)3/h7,12-15,18,20H,4-6,8-10H2,1-3H3/t12-,13+,14+,15-,18-,20+,21-/m0/s1
InChIKeyLGRXDIYHNAPHFM-AMOUDFBRSA-N
XLogP2.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate (CID 11013838) is ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate is CCOC(=O)C[C@@H]1C(C)=CC(=O)[C@@H]2CC(=O)[C@H]3C[C@@H]4OCC[C@@H]4[C@H]3[C@@]12C.
What is the InChIKey of ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate?
The InChIKey is LGRXDIYHNAPHFM-AMOUDFBRSA-N. The full InChI is InChI=1S/C21H28O5/c1-4-25-19(24)10-14-11(2)7-17(23)15-9-16(22)13-8-18-12(5-6-26-18)20(13)21(14,15)3/h7,12-15,18,20H,4-6,8-10H2,1-3H3/t12-,13+,14+,15-,18-,20+,21-/m0/s1.
What are the key properties of ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate?
ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate has a molecular weight of 360.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate is sourced from PubChem (CID 11013838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).