[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one

C35H49F3O7 — CID 91598192

IUPAC[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21.CC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C19H28O3.C16H21F3O4/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21;1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h8-18,20H,3-7H2,1-2H3;7-13H,3-6H2,1-2H3
InChIKeyZZMLGVXDMZSGLU-UHFFFAOYSA-N
MW638.76 g/mol
LogP5.67
Rot. Bonds5

About [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one

[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one (PubChem CID 91598192) has the molecular formula C35H49F3O7 and a molecular weight of 638.76 g/mol. Its IUPAC name is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
PubChem CID91598192
Molecular FormulaC35H49F3O7
Molecular Weight638.76 g/mol
Exact Mass638.34
IUPAC Name[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one
SMILESCC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21.CC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2
InChIInChI=1S/C19H28O3.C16H21F3O4/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21;1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h8-18,20H,3-7H2,1-2H3;7-13H,3-6H2,1-2H3
InChIKeyZZMLGVXDMZSGLU-UHFFFAOYSA-N
XLogP5.67
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The IUPAC name of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one (CID 91598192) is [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The canonical SMILES for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one is CC1C(C)C2CC1C1C3CC(C(O)C4CCOC4=O)C(C3)C21.CC1C2CC(C1C)C(C(OC(=O)C(F)(F)F)C1CCOC1=O)C2.
What is the InChIKey of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
The InChIKey is ZZMLGVXDMZSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.C16H21F3O4/c1-8-9(2)13-7-12(8)16-10-5-14(17(13)16)15(6-10)18(20)11-3-4-22-19(11)21;1-7-8(2)11-5-9(7)6-12(11)13(10-3-4-22-14(10)20)23-15(21)16(17,18)19/h8-18,20H,3-7H2,1-2H3;7-13H,3-6H2,1-2H3.
What are the key properties of [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one?
[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one has a molecular weight of 638.76 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-hydroxymethyl]oxolan-2-one is sourced from PubChem (CID 91598192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).