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

C20H28O3 — CID 138964139

IUPACmethyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
SMILESC/C=C(\C)[C@H]1O[C@@H]2[C@@H](C)C=C(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@@]32C
InChIInChI=1S/C20H28O3/c1-8-11(2)16-19(5)10-13(4)15-14(18(21)22-7)9-12(3)17(23-16)20(15,19)6/h8-10,12,15-17H,1-7H3/b11-8+/t12-,15-,16+,17+,19+,20-/m0/s1
InChIKeyZECCVHYHKWOVNB-ASBIXVLJSA-N
MW316.44 g/mol
LogP4.06
Rot. Bonds2

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

methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate (PubChem CID 138964139) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
PubChem CID138964139
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate
SMILESC/C=C(\C)[C@H]1O[C@@H]2[C@@H](C)C=C(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@@]32C
InChIInChI=1S/C20H28O3/c1-8-11(2)16-19(5)10-13(4)15-14(18(21)22-7)9-12(3)17(23-16)20(15,19)6/h8-10,12,15-17H,1-7H3/b11-8+/t12-,15-,16+,17+,19+,20-/m0/s1
InChIKeyZECCVHYHKWOVNB-ASBIXVLJSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.06
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,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate?
The IUPAC name of methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate (CID 138964139) is methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate is C/C=C(\C)[C@H]1O[C@@H]2[C@@H](C)C=C(C(=O)OC)[C@@H]3C(C)=C[C@@]1(C)[C@@]32C.
What is the InChIKey of methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate?
The InChIKey is ZECCVHYHKWOVNB-ASBIXVLJSA-N. The full InChI is InChI=1S/C20H28O3/c1-8-11(2)16-19(5)10-13(4)15-14(18(21)22-7)9-12(3)17(23-16)20(15,19)6/h8-10,12,15-17H,1-7H3/b11-8+/t12-,15-,16+,17+,19+,20-/m0/s1.
What are the key properties of methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate?
methyl (1R,3R,4S,7R,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.06, 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,10S,11R)-3-[(E)-but-2-en-2-yl]-4,6,10,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,8-diene-8-carboxylate is sourced from PubChem (CID 138964139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).