methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate

C21H30O3 — CID 138964137

IUPACmethyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate
SMILESC/C=C(\C)[C@H]1O[C@@H]2C(C)=C[C@](C)(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@]23C
InChIInChI=1S/C21H30O3/c1-9-12(2)16-20(6)11-13(3)15-19(5,18(22)23-8)10-14(4)17(24-16)21(15,20)7/h9-11,15-17H,1-8H3/b12-9+/t15-,16+,17+,19-,20+,21-/m0/s1
InChIKeyJVLYTWFEFFSSHJ-ITNNRAEISA-N
MW330.47 g/mol
LogP4.45
Rot. Bonds2

About methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate

methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate (PubChem CID 138964137) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate
PubChem CID138964137
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate
SMILESC/C=C(\C)[C@H]1O[C@@H]2C(C)=C[C@](C)(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@]23C
InChIInChI=1S/C21H30O3/c1-9-12(2)16-20(6)11-13(3)15-19(5,18(22)23-8)10-14(4)17(24-16)21(15,20)7/h9-11,15-17H,1-8H3/b12-9+/t15-,16+,17+,19-,20+,21-/m0/s1
InChIKeyJVLYTWFEFFSSHJ-ITNNRAEISA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate?
The IUPAC name of methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate (CID 138964137) is methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate is C/C=C(\C)[C@H]1O[C@@H]2C(C)=C[C@](C)(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@]23C.
What is the InChIKey of methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate?
The InChIKey is JVLYTWFEFFSSHJ-ITNNRAEISA-N. The full InChI is InChI=1S/C21H30O3/c1-9-12(2)16-20(6)11-13(3)15-19(5,18(22)23-8)10-14(4)17(24-16)21(15,20)7/h9-11,15-17H,1-8H3/b12-9+/t15-,16+,17+,19-,20+,21-/m0/s1.
What are the key properties of methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate?
methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,7R,8S,11R)-3-[(E)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carboxylate is sourced from PubChem (CID 138964137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).