(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene

C25H17BrO2 — CID 102127654

IUPAC(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene
SMILESBrc1ccc2c(c1)[C@@H]1C[C@](c3ccccc3)(O2)Oc2ccc3ccccc3c21
InChIInChI=1S/C25H17BrO2/c26-18-11-13-22-20(14-18)21-15-25(27-22,17-7-2-1-3-8-17)28-23-12-10-16-6-4-5-9-19(16)24(21)23/h1-14,21H,15H2/t21-,25-/m0/s1
InChIKeyAPFXXOJGQFUUIP-OFVILXPXSA-N
MW429.31 g/mol
LogP6.76
Rot. Bonds1

About (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene

(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene (PubChem CID 102127654) has the molecular formula C25H17BrO2 and a molecular weight of 429.31 g/mol. Its IUPAC name is (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene.

Molecular Properties

Compound Name(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene
PubChem CID102127654
Molecular FormulaC25H17BrO2
Molecular Weight429.31 g/mol
Exact Mass428.04
IUPAC Name(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene
SMILESBrc1ccc2c(c1)[C@@H]1C[C@](c3ccccc3)(O2)Oc2ccc3ccccc3c21
InChIInChI=1S/C25H17BrO2/c26-18-11-13-22-20(14-18)21-15-25(27-22,17-7-2-1-3-8-17)28-23-12-10-16-6-4-5-9-19(16)24(21)23/h1-14,21H,15H2/t21-,25-/m0/s1
InChIKeyAPFXXOJGQFUUIP-OFVILXPXSA-N
XLogP6.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene?
The IUPAC name of (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene (CID 102127654) is (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene.
What is the SMILES notation for (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene?
The canonical SMILES for (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene is Brc1ccc2c(c1)[C@@H]1C[C@](c3ccccc3)(O2)Oc2ccc3ccccc3c21.
What is the InChIKey of (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene?
The InChIKey is APFXXOJGQFUUIP-OFVILXPXSA-N. The full InChI is InChI=1S/C25H17BrO2/c26-18-11-13-22-20(14-18)21-15-25(27-22,17-7-2-1-3-8-17)28-23-12-10-16-6-4-5-9-19(16)24(21)23/h1-14,21H,15H2/t21-,25-/m0/s1.
What are the key properties of (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene?
(1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene has a molecular weight of 429.31 g/mol, XLogP of 6.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13S)-18-bromo-13-phenyl-12,14-dioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3,5,7,9,15(20),16,18-octaene is sourced from PubChem (CID 102127654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).