3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C26H38O4 — CID 20693864

IUPAC3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C26H38O4/c1-11(2)29-25(27)23-17-10-18(13(4)12(17)3)24(23)26(28)30-20-9-16-8-19(20)22-15-6-5-14(7-15)21(16)22/h11-24H,5-10H2,1-4H3
InChIKeyANMSFSYXNXLZMW-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.71
Rot. Bonds4

About 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate

3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20693864) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20693864
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C26H38O4/c1-11(2)29-25(27)23-17-10-18(13(4)12(17)3)24(23)26(28)30-20-9-16-8-19(20)22-15-6-5-14(7-15)21(16)22/h11-24H,5-10H2,1-4H3
InChIKeyANMSFSYXNXLZMW-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57793498
2,2-Difluoropropyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58100420
2,2-Difluoropropyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58252759
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2,3,3,4,4,5,5,6-octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 90902845
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336234
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 5-methyl-6-[3-methyl-5-(2-oxooxolan-3-yl)oxycarbonyl-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18346406
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 6-[5-(4,4-dimethyl-2-oxooxolan-3-yl)oxycarbonyl-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 18346407
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684318
2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684320
Methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18684336
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
CID 18730248
(8-Methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-(6-acetyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
CID 18730249

Frequently Asked Questions

What is the IUPAC name of 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20693864) is 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)OC1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is ANMSFSYXNXLZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-11(2)29-25(27)23-17-10-18(13(4)12(17)3)24(23)26(28)30-20-9-16-8-19(20)22-15-6-5-14(7-15)21(16)22/h11-24H,5-10H2,1-4H3.
What are the key properties of 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 414.59 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-propan-2-yl 2-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20693864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).