methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate

C19H30O3 — CID 162954633

IUPACmethyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
SMILESCC[C@@H]1C[C@@]2(CC)OC(=CC(=O)OC)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23
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/h10,12-13,16-17H,6-9,11H2,1-5H3/t12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyQRFJLYNQGMBFHB-ZONPTYSKSA-N
MW306.45 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate

methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate (PubChem CID 162954633) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
PubChem CID162954633
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Namemethyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
SMILESCC[C@@H]1C[C@@]2(CC)OC(=CC(=O)OC)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23
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/h10,12-13,16-17H,6-9,11H2,1-5H3/t12-,13-,16-,17+,18-,19-/m1/s1
InChIKeyQRFJLYNQGMBFHB-ZONPTYSKSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-[(3S,6R)-2-ethenyl-3,6,8-triethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate
CID 134961745
(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one
CID 71496867
methyl (2R,3R,5E)-3-ethyl-2-methoxy-5-(2-methoxy-2-oxoethylidene)-2-methyloxolane-3-carboxylate
CID 11482659
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-ethylcyclohexylidene]acetate
CID 71605773
methyl (2E)-2-(2,4,4-trimethylcyclopentylidene)acetate
CID 178191203
methyl 2-[3-[2-[methoxy(methyl)amino]-2-oxoethyl]cyclobutylidene]acetate
CID 88580510
methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
CID 155321153
methyl (2E)-2-(5-ethyl-2-oxomorpholin-3-ylidene)acetate
CID 70452868
methyl (2E)-2-(2-ethyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
CID 83848865
2,3-diethyloxirane;methyl prop-2-enoate
CID 175305773
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
methyl (2E)-2-(2-acetyl-2-methoxy-5,5-dimethyl-1,3-dioxolan-4-ylidene)acetate
CID 11402276

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The IUPAC name of methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate (CID 162954633) is methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate is CC[C@@H]1C[C@@]2(CC)OC(=CC(=O)OC)[C@@]3(CC)[C@H](CC)[C@@H]1[C@@H]23.
What is the InChIKey of methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
The InChIKey is QRFJLYNQGMBFHB-ZONPTYSKSA-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/h10,12-13,16-17H,6-9,11H2,1-5H3/t12-,13-,16-,17+,18-,19-/m1/s1.
What are the key properties of methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate?
methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate has a molecular weight of 306.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R,3S,6R,8R,9R)-2,3,6,8-tetraethyl-5-oxatricyclo[4.2.1.03,9]nonan-4-ylidene]acetate is sourced from PubChem (CID 162954633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).