ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate

C25H30O6 — CID 127052973

IUPACethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H30O6/c1-5-28-24(27)20(17-11-7-6-8-12-17)29-19-14-18-16(3)23(26)30-21(18)22-25(4,31-22)13-9-10-15(19)2/h6-8,10-12,18-22H,3,5,9,13-14H2,1-2,4H3/b15-10+/t18-,19-,20?,21-,22-,25+/m0/s1
InChIKeySIJOMZBSBXQMFT-XQNAFKSWSA-N
MW426.51 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate

ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate (PubChem CID 127052973) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
PubChem CID127052973
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate
SMILESC=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C25H30O6/c1-5-28-24(27)20(17-11-7-6-8-12-17)29-19-14-18-16(3)23(26)30-21(18)22-25(4,31-22)13-9-10-15(19)2/h6-8,10-12,18-22H,3,5,9,13-14H2,1-2,4H3/b15-10+/t18-,19-,20?,21-,22-,25+/m0/s1
InChIKeySIJOMZBSBXQMFT-XQNAFKSWSA-N
XLogP4.06
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate (CID 127052973) is ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate is C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C(=O)OCC)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate?
The InChIKey is SIJOMZBSBXQMFT-XQNAFKSWSA-N. The full InChI is InChI=1S/C25H30O6/c1-5-28-24(27)20(17-11-7-6-8-12-17)29-19-14-18-16(3)23(26)30-21(18)22-25(4,31-22)13-9-10-15(19)2/h6-8,10-12,18-22H,3,5,9,13-14H2,1-2,4H3/b15-10+/t18-,19-,20?,21-,22-,25+/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate?
ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate has a molecular weight of 426.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl]oxy]-2-phenylacetate is sourced from PubChem (CID 127052973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).