(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

C18H21BrO7 — CID 40837295

IUPAC(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Oc3ccc(Br)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H21BrO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(20)21-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyWLZITUKKHHQEKY-JAAXMTQOSA-N
MW429.26 g/mol
LogP2.75
Rot. Bonds2

About (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (PubChem CID 40837295) has the molecular formula C18H21BrO7 and a molecular weight of 429.26 g/mol. Its IUPAC name is (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
PubChem CID40837295
Molecular FormulaC18H21BrO7
Molecular Weight429.26 g/mol
Exact Mass428.05
IUPAC Name(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@@H]2O[C@@H](C(=O)Oc3ccc(Br)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C18H21BrO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(20)21-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3/t11-,12-,13+,14+,16-/m0/s1
InChIKeyWLZITUKKHHQEKY-JAAXMTQOSA-N
XLogP2.75
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The IUPAC name of (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (CID 40837295) is (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.
What is the SMILES notation for (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The canonical SMILES for (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is CC1(C)O[C@@H]2O[C@@H](C(=O)Oc3ccc(Br)cc3)[C@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The InChIKey is WLZITUKKHHQEKY-JAAXMTQOSA-N. The full InChI is InChI=1S/C18H21BrO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(20)21-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3/t11-,12-,13+,14+,16-/m0/s1.
What are the key properties of (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate has a molecular weight of 429.26 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is sourced from PubChem (CID 40837295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).