(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

C38H33NO3P2 — CID 98107598

IUPAC(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]3C(c4ccccc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33NO3P2/c40-43(28-18-8-2-9-19-28,29-20-10-3-11-21-29)37-32-26-33(36-34(32)35(39-42-36)27-16-6-1-7-17-27)38(37)44(41,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-34,36-38H,26H2/t32-,33-,34+,36-,37+,38+/m1/s1
InChIKeyPCPWWUPRFBJKIV-SEPZSRDVSA-N
MW613.63 g/mol
LogP6.82
Rot. Bonds7

About (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene

(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 98107598) has the molecular formula C38H33NO3P2 and a molecular weight of 613.63 g/mol. Its IUPAC name is (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID98107598
Molecular FormulaC38H33NO3P2
Molecular Weight613.63 g/mol
Exact Mass613.19
IUPAC Name(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]3C(c4ccccc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H33NO3P2/c40-43(28-18-8-2-9-19-28,29-20-10-3-11-21-29)37-32-26-33(36-34(32)35(39-42-36)27-16-6-1-7-17-27)38(37)44(41,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-34,36-38H,26H2/t32-,33-,34+,36-,37+,38+/m1/s1
InChIKeyPCPWWUPRFBJKIV-SEPZSRDVSA-N
XLogP6.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.63
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene with MolForge

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Related Compounds

(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98043580
(1R,2R,6R,7S,8S,9S)-5-(4-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 99771203
5-(2-chlorophenyl)-8,9-bis(diphenylphosphoryl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 2778030
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
CID 101103593
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
(1R,5S,6R,7S)-6,7-dichloro-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 23270346
(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
CID 27242942
2-diphenylphosphoryl-3-phenyl-2H-azirine
CID 86208256
(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 101103588
(1S,2R,6R,7S,8R,12S)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 18555953
10-(2,6-dimethylphenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 73402660

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (CID 98107598) is (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.
What is the SMILES notation for (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is O=P(c1ccccc1)(c1ccccc1)[C@H]1[C@@H]2C[C@H]([C@H]3C(c4ccccc4)=NO[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is PCPWWUPRFBJKIV-SEPZSRDVSA-N. The full InChI is InChI=1S/C38H33NO3P2/c40-43(28-18-8-2-9-19-28,29-20-10-3-11-21-29)37-32-26-33(36-34(32)35(39-42-36)27-16-6-1-7-17-27)38(37)44(41,30-22-12-4-13-23-30)31-24-14-5-15-25-31/h1-25,32-34,36-38H,26H2/t32-,33-,34+,36-,37+,38+/m1/s1.
What are the key properties of (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene has a molecular weight of 613.63 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 98107598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).