methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate

C22H30O5 — CID 46881216

IUPACmethyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@]2(C)OC(=O)C(C)=C2CC1
InChIInChI=1S/C22H30O5/c1-14-8-11-18-21(3,26-18)12-6-7-16(20(24)25-5)9-10-17-15(2)19(23)27-22(17,4)13-14/h7,13,18H,6,8-12H2,1-5H3/b14-13+,16-7+/t18-,21-,22-/m0/s1
InChIKeyFHHKQTZHOLIJSW-RFENMYMCSA-N
MW374.48 g/mol
LogP4.18
Rot. Bonds1

About methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate

methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate (PubChem CID 46881216) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
PubChem CID46881216
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate
SMILESCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@]2(C)OC(=O)C(C)=C2CC1
InChIInChI=1S/C22H30O5/c1-14-8-11-18-21(3,26-18)12-6-7-16(20(24)25-5)9-10-17-15(2)19(23)27-22(17,4)13-14/h7,13,18H,6,8-12H2,1-5H3/b14-13+,16-7+/t18-,21-,22-/m0/s1
InChIKeyFHHKQTZHOLIJSW-RFENMYMCSA-N
XLogP4.18
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The IUPAC name of methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate (CID 46881216) is methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate.
What is the SMILES notation for methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The canonical SMILES for methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate is COC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@]2(C)OC(=O)C(C)=C2CC1.
What is the InChIKey of methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
The InChIKey is FHHKQTZHOLIJSW-RFENMYMCSA-N. The full InChI is InChI=1S/C22H30O5/c1-14-8-11-18-21(3,26-18)12-6-7-16(20(24)25-5)9-10-17-15(2)19(23)27-22(17,4)13-14/h7,13,18H,6,8-12H2,1-5H3/b14-13+,16-7+/t18-,21-,22-/m0/s1.
What are the key properties of methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate?
methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2E,6S,8S,11E)-1,3,8,16-tetramethyl-17-oxo-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene-12-carboxylate is sourced from PubChem (CID 46881216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).