(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

C27H19BrO — CID 163645109

IUPAC(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
SMILESC[C@H]1Cc2c(cc3c(oc4ccccc43)c2-c2cccc(Br)c2)-c2ccccc21
InChIInChI=1S/C27H19BrO/c1-16-13-23-22(20-10-3-2-9-19(16)20)15-24-21-11-4-5-12-25(21)29-27(24)26(23)17-7-6-8-18(28)14-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1
InChIKeyIHOSXWWOQXCZKQ-INIZCTEOSA-N
MW439.35 g/mol
LogP8.34
Rot. Bonds1

About (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene

(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (PubChem CID 163645109) has the molecular formula C27H19BrO and a molecular weight of 439.35 g/mol. Its IUPAC name is (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.

Molecular Properties

Compound Name(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
PubChem CID163645109
Molecular FormulaC27H19BrO
Molecular Weight439.35 g/mol
Exact Mass438.06
IUPAC Name(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene
SMILESC[C@H]1Cc2c(cc3c(oc4ccccc43)c2-c2cccc(Br)c2)-c2ccccc21
InChIInChI=1S/C27H19BrO/c1-16-13-23-22(20-10-3-2-9-19(16)20)15-24-21-11-4-5-12-25(21)29-27(24)26(23)17-7-6-8-18(28)14-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1
InChIKeyIHOSXWWOQXCZKQ-INIZCTEOSA-N
XLogP8.34
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The IUPAC name of (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene (CID 163645109) is (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene.
What is the SMILES notation for (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The canonical SMILES for (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is C[C@H]1Cc2c(cc3c(oc4ccccc43)c2-c2cccc(Br)c2)-c2ccccc21.
What is the InChIKey of (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
The InChIKey is IHOSXWWOQXCZKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C27H19BrO/c1-16-13-23-22(20-10-3-2-9-19(16)20)15-24-21-11-4-5-12-25(21)29-27(24)26(23)17-7-6-8-18(28)14-17/h2-12,14-16H,13H2,1H3/t16-/m0/s1.
What are the key properties of (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene?
(15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene has a molecular weight of 439.35 g/mol, XLogP of 8.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-12-(3-bromophenyl)-15-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4,6,8,11,16,18,20-nonaene is sourced from PubChem (CID 163645109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).