methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate

C21H32O3 — CID 102222049

IUPACmethyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate
SMILESCOC(=O)[C@]12C3=C(C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@H]2C(C)(C)O3
InChIInChI=1S/C21H32O3/c1-13(2)8-9-15-12-14(3)17-21(18(22)23-7)16(19(4,5)24-17)10-11-20(15,21)6/h8,15-16H,9-12H2,1-7H3/t15-,16-,20+,21-/m0/s1
InChIKeySCWKPEAIIBVGIZ-AFMUBRCDSA-N
MW332.48 g/mol
LogP5.02
Rot. Bonds3

About methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate

methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate (PubChem CID 102222049) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate
PubChem CID102222049
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate
SMILESCOC(=O)[C@]12C3=C(C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@H]2C(C)(C)O3
InChIInChI=1S/C21H32O3/c1-13(2)8-9-15-12-14(3)17-21(18(22)23-7)16(19(4,5)24-17)10-11-20(15,21)6/h8,15-16H,9-12H2,1-7H3/t15-,16-,20+,21-/m0/s1
InChIKeySCWKPEAIIBVGIZ-AFMUBRCDSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate?
The IUPAC name of methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate (CID 102222049) is methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate.
What is the SMILES notation for methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate?
The canonical SMILES for methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate is COC(=O)[C@]12C3=C(C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@H]2C(C)(C)O3.
What is the InChIKey of methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate?
The InChIKey is SCWKPEAIIBVGIZ-AFMUBRCDSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)8-9-15-12-14(3)17-21(18(22)23-7)16(19(4,5)24-17)10-11-20(15,21)6/h8,15-16H,9-12H2,1-7H3/t15-,16-,20+,21-/m0/s1.
What are the key properties of methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate?
methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate has a molecular weight of 332.48 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,7R,8S,11S)-3,3,7,10-tetramethyl-8-(3-methylbut-2-enyl)-2-oxatricyclo[5.3.1.04,11]undec-1(10)-ene-11-carboxylate is sourced from PubChem (CID 102222049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).