methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate

C21H30O4 — CID 10760017

IUPACmethyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate
SMILESCOC(=O)/C1=C/CC/C(C)=C/[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CC1
InChIInChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3/b14-12+,16-7+/t18-,19+,21+/m0/s1
InChIKeyNVBLQPUZABQFTK-KFWMYXOISA-N
MW346.47 g/mol
LogP4.26
Rot. Bonds1

About methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate

methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate (PubChem CID 10760017) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate
PubChem CID10760017
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate
SMILESCOC(=O)/C1=C/CC/C(C)=C/[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CC1
InChIInChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3/b14-12+,16-7+/t18-,19+,21+/m0/s1
InChIKeyNVBLQPUZABQFTK-KFWMYXOISA-N
XLogP4.26
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate?
The IUPAC name of methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate (CID 10760017) is methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate.
What is the SMILES notation for methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate?
The canonical SMILES for methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate is COC(=O)/C1=C/CC/C(C)=C/[C@@H]2OCC(C)=C2CC[C@@]2(C)O[C@@H]2CC1.
What is the InChIKey of methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate?
The InChIKey is NVBLQPUZABQFTK-KFWMYXOISA-N. The full InChI is InChI=1S/C21H30O4/c1-14-6-5-7-16(20(22)23-4)8-9-19-21(3,25-19)11-10-17-15(2)13-24-18(17)12-14/h7,12,18-19H,5-6,8-11,13H2,1-4H3/b14-12+,16-7+/t18-,19+,21+/m0/s1.
What are the key properties of methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate?
methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6R,9E,13E,15S)-4,13,18-trimethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene-9-carboxylate is sourced from PubChem (CID 10760017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).