(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene

C28H20Br2O — CID 99723181

IUPAC(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
SMILESBr[C@]12O[C@](Br)(c3ccccc31)[C@@H](c1ccccc1)c1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C28H20Br2O/c29-27-23-17-9-10-18-24(23)28(30,31-27)26(20-13-5-2-6-14-20)22-16-8-7-15-21(22)25(27)19-11-3-1-4-12-19/h1-18,25-26H/t25-,26-,27-,28+/m0/s1
InChIKeyGMNVPANOTJWJLV-LAJGZZDBSA-N
MW532.28 g/mol
LogP7.79
Rot. Bonds2

About (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene

(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene (PubChem CID 99723181) has the molecular formula C28H20Br2O and a molecular weight of 532.28 g/mol. Its IUPAC name is (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene.

Molecular Properties

Compound Name(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
PubChem CID99723181
Molecular FormulaC28H20Br2O
Molecular Weight532.28 g/mol
Exact Mass529.99
IUPAC Name(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene
SMILESBr[C@]12O[C@](Br)(c3ccccc31)[C@@H](c1ccccc1)c1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C28H20Br2O/c29-27-23-17-9-10-18-24(23)28(30,31-27)26(20-13-5-2-6-14-20)22-16-8-7-15-21(22)25(27)19-11-3-1-4-12-19/h1-18,25-26H/t25-,26-,27-,28+/m0/s1
InChIKeyGMNVPANOTJWJLV-LAJGZZDBSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene?
The IUPAC name of (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene (CID 99723181) is (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene.
What is the SMILES notation for (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene?
The canonical SMILES for (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene is Br[C@]12O[C@](Br)(c3ccccc31)[C@@H](c1ccccc1)c1ccccc1[C@@H]2c1ccccc1.
What is the InChIKey of (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene?
The InChIKey is GMNVPANOTJWJLV-LAJGZZDBSA-N. The full InChI is InChI=1S/C28H20Br2O/c29-27-23-17-9-10-18-24(23)28(30,31-27)26(20-13-5-2-6-14-20)22-16-8-7-15-21(22)25(27)19-11-3-1-4-12-19/h1-18,25-26H/t25-,26-,27-,28+/m0/s1.
What are the key properties of (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene?
(1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene has a molecular weight of 532.28 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,10S)-1,10-dibromo-2,9-diphenyl-17-oxatetracyclo[8.6.1.03,8.011,16]heptadeca-3,5,7,11,13,15-hexaene is sourced from PubChem (CID 99723181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).