methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate

C19H30O3 — CID 134961744

IUPACmethyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate
SMILESC=CC1C2C(CC)C[C@@]3(CC)OC(CC(=O)OC)[C@]1(CC)C23
InChIInChI=1S/C19H30O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,12-14,16-17H,2,6,8-11H2,1,3-5H3/t12?,13?,14?,16?,17?,18-,19-/m1/s1
InChIKeyKSBSKJMRSZJJFF-AQJPVJBPSA-N
MW306.45 g/mol
LogP3.97
Rot. Bonds6

About methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate

methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate (PubChem CID 134961744) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate
PubChem CID134961744
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate
SMILESC=CC1C2C(CC)C[C@@]3(CC)OC(CC(=O)OC)[C@]1(CC)C23
InChIInChI=1S/C19H30O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,12-14,16-17H,2,6,8-11H2,1,3-5H3/t12?,13?,14?,16?,17?,18-,19-/m1/s1
InChIKeyKSBSKJMRSZJJFF-AQJPVJBPSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate (CID 134961744) is methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate is C=CC1C2C(CC)C[C@@]3(CC)OC(CC(=O)OC)[C@]1(CC)C23.
What is the InChIKey of methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate?
The InChIKey is KSBSKJMRSZJJFF-AQJPVJBPSA-N. The full InChI is InChI=1S/C19H30O3/c1-6-12-11-18(8-3)17-16(12)13(7-2)19(17,9-4)14(22-18)10-15(20)21-5/h7,12-14,16-17H,2,6,8-11H2,1,3-5H3/t12?,13?,14?,16?,17?,18-,19-/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate?
methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate has a molecular weight of 306.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-yl]acetate is sourced from PubChem (CID 134961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).