(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene

C30H34Br2O7 — CID 10842136

IUPAC(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
SMILESCOc1cc2c(OC)c(c1)COC[C@H](c1ccc(Br)cc1)OCCOCCO[C@@H](c1ccc(Br)cc1)COC2
InChIInChI=1S/C30H34Br2O7/c1-33-27-15-23-17-36-19-28(21-3-7-25(31)8-4-21)38-13-11-35-12-14-39-29(22-5-9-26(32)10-6-22)20-37-18-24(16-27)30(23)34-2/h3-10,15-16,28-29H,11-14,17-20H2,1-2H3/t28-,29-/m1/s1
InChIKeyHQUFSWLOSQZWDA-FQLXRVMXSA-N
MW666.40 g/mol
LogP6.81
Rot. Bonds4

About (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene

(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene (PubChem CID 10842136) has the molecular formula C30H34Br2O7 and a molecular weight of 666.40 g/mol. Its IUPAC name is (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene.

Molecular Properties

Compound Name(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
PubChem CID10842136
Molecular FormulaC30H34Br2O7
Molecular Weight666.40 g/mol
Exact Mass664.07
IUPAC Name(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene
SMILESCOc1cc2c(OC)c(c1)COC[C@H](c1ccc(Br)cc1)OCCOCCO[C@@H](c1ccc(Br)cc1)COC2
InChIInChI=1S/C30H34Br2O7/c1-33-27-15-23-17-36-19-28(21-3-7-25(31)8-4-21)38-13-11-35-12-14-39-29(22-5-9-26(32)10-6-22)20-37-18-24(16-27)30(23)34-2/h3-10,15-16,28-29H,11-14,17-20H2,1-2H3/t28-,29-/m1/s1
InChIKeyHQUFSWLOSQZWDA-FQLXRVMXSA-N
XLogP6.81
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.40
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The IUPAC name of (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene (CID 10842136) is (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene.
What is the SMILES notation for (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The canonical SMILES for (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene is COc1cc2c(OC)c(c1)COC[C@H](c1ccc(Br)cc1)OCCOCCO[C@@H](c1ccc(Br)cc1)COC2.
What is the InChIKey of (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
The InChIKey is HQUFSWLOSQZWDA-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H34Br2O7/c1-33-27-15-23-17-36-19-28(21-3-7-25(31)8-4-21)38-13-11-35-12-14-39-29(22-5-9-26(32)10-6-22)20-37-18-24(16-27)30(23)34-2/h3-10,15-16,28-29H,11-14,17-20H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene?
(5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene has a molecular weight of 666.40 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13S)-5,13-bis(4-bromophenyl)-19,21-dimethoxy-3,6,9,12,15-pentaoxabicyclo[15.3.1]henicosa-1(20),17(21),18-triene is sourced from PubChem (CID 10842136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).