(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol

C19H30BrF3O5 — CID 162583666

IUPAC(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCCBr)(C(F)(F)F)O[C@@H]3O[C@@](C)(O)CC[C@@H]1[C@]32O
InChIInChI=1S/C19H30BrF3O5/c1-11-5-6-14-12(2)18(19(21,22)23,26-10-4-9-20)28-15-17(14,25)13(11)7-8-16(3,24)27-15/h11-15,24-25H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyTVOOCHQFTNFTJJ-QOBNMGNYSA-N
MW475.34 g/mol
LogP3.95
Rot. Bonds4

About (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol

(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol (PubChem CID 162583666) has the molecular formula C19H30BrF3O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol.

Molecular Properties

Compound Name(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
PubChem CID162583666
Molecular FormulaC19H30BrF3O5
Molecular Weight475.34 g/mol
Exact Mass474.12
IUPAC Name(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCCBr)(C(F)(F)F)O[C@@H]3O[C@@](C)(O)CC[C@@H]1[C@]32O
InChIInChI=1S/C19H30BrF3O5/c1-11-5-6-14-12(2)18(19(21,22)23,26-10-4-9-20)28-15-17(14,25)13(11)7-8-16(3,24)27-15/h11-15,24-25H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
InChIKeyTVOOCHQFTNFTJJ-QOBNMGNYSA-N
XLogP3.95
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The IUPAC name of (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol (CID 162583666) is (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol.
What is the SMILES notation for (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The canonical SMILES for (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol is C[C@@H]1CC[C@H]2[C@@H](C)[C@](OCCCBr)(C(F)(F)F)O[C@@H]3O[C@@](C)(O)CC[C@@H]1[C@]32O.
What is the InChIKey of (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
The InChIKey is TVOOCHQFTNFTJJ-QOBNMGNYSA-N. The full InChI is InChI=1S/C19H30BrF3O5/c1-11-5-6-14-12(2)18(19(21,22)23,26-10-4-9-20)28-15-17(14,25)13(11)7-8-16(3,24)27-15/h11-15,24-25H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16-,17-,18-/m1/s1.
What are the key properties of (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol?
(1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol has a molecular weight of 475.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S,8R,9S,12R,14R)-3-(3-bromopropoxy)-4,8,12-trimethyl-3-(trifluoromethyl)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane-12,14-diol is sourced from PubChem (CID 162583666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).