5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

C19H27F5O3 — CID 23520729

IUPAC5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H27F5O3/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(25)17(20,21)18(26,27)19(22,23)24/h7-16,25-27H,3-6H2,1-2H3
InChIKeyAHMMNPGWVYFRAQ-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.43
Rot. Bonds4

About 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol

5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (PubChem CID 23520729) has the molecular formula C19H27F5O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.

Molecular Properties

Compound Name5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
PubChem CID23520729
Molecular FormulaC19H27F5O3
Molecular Weight398.41 g/mol
Exact Mass398.19
IUPAC Name5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
SMILESCC1C(C)C2CC1C1C3CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C3)C21
InChIInChI=1S/C19H27F5O3/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(25)17(20,21)18(26,27)19(22,23)24/h7-16,25-27H,3-6H2,1-2H3
InChIKeyAHMMNPGWVYFRAQ-UHFFFAOYSA-N
XLogP3.43
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-fluoro-9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 20743949
1,1,1,3,3,3-Hexafluoro-2-(4,5,5-trifluoro-9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 20743952
2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759716
2-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20759717
1-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,2,2-trifluoroethanol
CID 21049825
1,1,1,3,3,3-Hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol
CID 22976672
1,1,1-Trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 22976673
1,1,1-Trifluoro-2-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 22976680
2-[(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23520699
5-(5,6-Dimethyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
CID 23520722
3-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoro-2-methylpropan-2-ol
CID 23528264
3-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1-trifluoropropan-2-ol
CID 23528265

Frequently Asked Questions

What is the IUPAC name of 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The IUPAC name of 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol (CID 23520729) is 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol.
What is the SMILES notation for 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The canonical SMILES for 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is CC1C(C)C2CC1C1C3CC(CC(O)C(F)(F)C(O)(O)C(F)(F)F)C(C3)C21.
What is the InChIKey of 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
The InChIKey is AHMMNPGWVYFRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F5O3/c1-7-8(2)12-6-11(7)15-10-3-9(13(4-10)16(12)15)5-14(25)17(20,21)18(26,27)19(22,23)24/h7-16,25-27H,3-6H2,1-2H3.
What are the key properties of 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol?
5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol has a molecular weight of 398.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol is sourced from PubChem (CID 23520729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).