(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

C21H19P — CID 23419575

IUPAC(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@H]2c3ccccc3[C@@H]1P2c1ccccc1
InChIInChI=1S/C21H19P/c1-2-6-15(7-3-1)22-20-16-8-4-5-9-17(16)21(22)19-14-11-10-13(12-14)18(19)20/h1-11,13-14,18-21H,12H2/t13-,14+,18+,19-,20+,21-,22?
InChIKeyALQDTRBKSPGCMK-GDARURMASA-N
MW302.36 g/mol
LogP5.04
Rot. Bonds1

About (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene

(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (PubChem CID 23419575) has the molecular formula C21H19P and a molecular weight of 302.36 g/mol. Its IUPAC name is (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.

Molecular Properties

Compound Name(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
PubChem CID23419575
Molecular FormulaC21H19P
Molecular Weight302.36 g/mol
Exact Mass302.12
IUPAC Name(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@H]2c3ccccc3[C@@H]1P2c1ccccc1
InChIInChI=1S/C21H19P/c1-2-6-15(7-3-1)22-20-16-8-4-5-9-17(16)21(22)19-14-11-10-13(12-14)18(19)20/h1-11,13-14,18-21H,12H2/t13-,14+,18+,19-,20+,21-,22?
InChIKeyALQDTRBKSPGCMK-GDARURMASA-N
XLogP5.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene with MolForge

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Related Compounds

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CID 100934391
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
2,4-dimethyl-1-phenylphosphetane
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tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
[(1R,2R,3S,6R,7S,8S)-15-azapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraen-15-yl]-phenylmethanone
CID 177495909
2,6-bis(2-methylphenyl)-1-phenylphosphinan-4-one
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(2S,3S)-2,3-dimethyl-1-phenylphosphirane
CID 10844752
hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadeca-6,13-diene
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CID 67143364
7-phenyl-2,5-di(propan-2-yl)-7-phosphabicyclo[2.2.1]heptane
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The IUPAC name of (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene (CID 23419575) is (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene.
What is the SMILES notation for (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The canonical SMILES for (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is C1=C[C@H]2C[C@@H]1[C@H]1[C@@H]2[C@H]2c3ccccc3[C@@H]1P2c1ccccc1.
What is the InChIKey of (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
The InChIKey is ALQDTRBKSPGCMK-GDARURMASA-N. The full InChI is InChI=1S/C21H19P/c1-2-6-15(7-3-1)22-20-16-8-4-5-9-17(16)21(22)19-14-11-10-13(12-14)18(19)20/h1-11,13-14,18-21H,12H2/t13-,14+,18+,19-,20+,21-,22?.
What are the key properties of (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene?
(1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene has a molecular weight of 302.36 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7R,8S)-15-phenyl-15-phosphapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-4,9,11,13-tetraene is sourced from PubChem (CID 23419575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).