benzyl 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

C30H32O6 — CID 127049142

IUPACbenzyl 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)OCc1ccccc1)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C30H32O6/c1-19-11-10-16-30(3)27(36-30)26-23(20(2)28(31)35-26)17-24(19)34-25(22-14-8-5-9-15-22)29(32)33-18-21-12-6-4-7-13-21/h4-9,11-15,23-27H,2,10,16-18H2,1,3H3/b19-11+/t23-,24-,25?,26-,27-,30+/m0/s1
InChIKeyHPBDRFQLNJNZMM-LBFFCNBUSA-N
MW488.58 g/mol
LogP5.24
Rot. Bonds6

About benzyl 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

benzyl 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 127049142) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID127049142
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Namebenzyl 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)OCc1ccccc1)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C30H32O6/c1-19-11-10-16-30(3)27(36-30)26-23(20(2)28(31)35-26)17-24(19)34-25(22-14-8-5-9-15-22)29(32)33-18-21-12-6-4-7-13-21/h4-9,11-15,23-27H,2,10,16-18H2,1,3H3/b19-11+/t23-,24-,25?,26-,27-,30+/m0/s1
InChIKeyHPBDRFQLNJNZMM-LBFFCNBUSA-N
XLogP5.24
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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'}

Analyze benzyl 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 benzyl 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 benzyl 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 127049142) is benzyl 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 benzyl 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 benzyl 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)OCc1ccccc1)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of benzyl 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 HPBDRFQLNJNZMM-LBFFCNBUSA-N. The full InChI is InChI=1S/C30H32O6/c1-19-11-10-16-30(3)27(36-30)26-23(20(2)28(31)35-26)17-24(19)34-25(22-14-8-5-9-15-22)29(32)33-18-21-12-6-4-7-13-21/h4-9,11-15,23-27H,2,10,16-18H2,1,3H3/b19-11+/t23-,24-,25?,26-,27-,30+/m0/s1.
What are the key properties of benzyl 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?
benzyl 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 488.58 g/mol, XLogP of 5.24, 6 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,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 127049142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).