2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate

C33H48F6O5 — CID 91162035

IUPAC2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C1C.COC(=O)CCOC(=O)C1CC2CC1C1C(C)C(C)CC21
InChIInChI=1S/C17H26O4.C16H22F6O/c1-9-6-12-11-7-13(16(12)10(9)2)14(8-11)17(19)21-5-4-15(18)20-3;1-7-3-11-9-4-10(12(5-9)13(11)8(7)2)6-14(23,15(17,18)19)16(20,21)22/h9-14,16H,4-8H2,1-3H3;7-13,23H,3-6H2,1-2H3
InChIKeyOTXSCPAKZWDJRH-UHFFFAOYSA-N
MW638.73 g/mol
LogP7.45
Rot. Bonds6

About 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate

2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 91162035) has the molecular formula C33H48F6O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID91162035
Molecular FormulaC33H48F6O5
Molecular Weight638.73 g/mol
Exact Mass638.34
IUPAC Name2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C1C.COC(=O)CCOC(=O)C1CC2CC1C1C(C)C(C)CC21
InChIInChI=1S/C17H26O4.C16H22F6O/c1-9-6-12-11-7-13(16(12)10(9)2)14(8-11)17(19)21-5-4-15(18)20-3;1-7-3-11-9-4-10(12(5-9)13(11)8(7)2)6-14(23,15(17,18)19)16(20,21)22/h9-14,16H,4-8H2,1-3H3;7-13,23H,3-6H2,1-2H3
InChIKeyOTXSCPAKZWDJRH-UHFFFAOYSA-N
XLogP7.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 91162035) is 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2C1C.COC(=O)CCOC(=O)C1CC2CC1C1C(C)C(C)CC21.
What is the InChIKey of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is OTXSCPAKZWDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4.C16H22F6O/c1-9-6-12-11-7-13(16(12)10(9)2)14(8-11)17(19)21-5-4-15(18)20-3;1-7-3-11-9-4-10(12(5-9)13(11)8(7)2)6-14(23,15(17,18)19)16(20,21)22/h9-14,16H,4-8H2,1-3H3;7-13,23H,3-6H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate?
2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 638.73 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;(3-methoxy-3-oxopropyl) 4,5-dimethyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 91162035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).