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

C38H33NO3P2 — CID 98043580

IUPAC(1S,2S,6S,7S,8R,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]3ON=C(c4ccccc4)[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-/m0/s1
InChIKeyPCPWWUPRFBJKIV-LIKDAKGVSA-N
MW613.63 g/mol
LogP6.82
Rot. Bonds7

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

(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene (PubChem CID 98043580) has the molecular formula C38H33NO3P2 and a molecular weight of 613.63 g/mol. Its IUPAC name is (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene.

Molecular Properties

Compound Name(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
PubChem CID98043580
Molecular FormulaC38H33NO3P2
Molecular Weight613.63 g/mol
Exact Mass613.19
IUPAC Name(1S,2S,6S,7S,8R,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]3ON=C(c4ccccc4)[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-/m0/s1
InChIKeyPCPWWUPRFBJKIV-LIKDAKGVSA-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 (1S,2S,6S,7S,8R,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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The IUPAC name of (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) is (1S,2S,6S,7S,8R,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 (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The canonical SMILES for (1S,2S,6S,7S,8R,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]3ON=C(c4ccccc4)[C@H]23)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
The InChIKey is PCPWWUPRFBJKIV-LIKDAKGVSA-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-/m0/s1.
What are the key properties of (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene?
(1S,2S,6S,7S,8R,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 (1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene is sourced from PubChem (CID 98043580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).