benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate

C30H32O6 — CID 127049482

IUPACbenzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCc1ccccc1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C30H32O6/c1-20-24-16-15-22(12-9-17-30(2)27(36-30)26(24)35-28(20)31)18-33-25(23-13-7-4-8-14-23)29(32)34-19-21-10-5-3-6-11-21/h3-8,10-14,24-27H,1,9,15-19H2,2H3/b22-12-/t24-,25?,26-,27-,30+/m0/s1
InChIKeyOCWJXELQODIRKI-DHPVBJDVSA-N
MW488.58 g/mol
LogP5.24
Rot. Bonds7

About benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate

benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate (PubChem CID 127049482) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
PubChem CID127049482
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Namebenzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCc1ccccc1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C30H32O6/c1-20-24-16-15-22(12-9-17-30(2)27(36-30)26(24)35-28(20)31)18-33-25(23-13-7-4-8-14-23)29(32)34-19-21-10-5-3-6-11-21/h3-8,10-14,24-27H,1,9,15-19H2,2H3/b22-12-/t24-,25?,26-,27-,30+/m0/s1
InChIKeyOCWJXELQODIRKI-DHPVBJDVSA-N
XLogP5.24
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.24
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate?
The IUPAC name of benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate (CID 127049482) is benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate.
What is the SMILES notation for benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate?
The canonical SMILES for benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(C(=O)OCc1ccccc1)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate?
The InChIKey is OCWJXELQODIRKI-DHPVBJDVSA-N. The full InChI is InChI=1S/C30H32O6/c1-20-24-16-15-22(12-9-17-30(2)27(36-30)26(24)35-28(20)31)18-33-25(23-13-7-4-8-14-23)29(32)34-19-21-10-5-3-6-11-21/h3-8,10-14,24-27H,1,9,15-19H2,2H3/b22-12-/t24-,25?,26-,27-,30+/m0/s1.
What are the key properties of benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate?
benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate has a molecular weight of 488.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-2-phenylacetate is sourced from PubChem (CID 127049482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).