trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one

C25H25O2P — CID 10739011

IUPACtrans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one
SMILESO=C1CCC[C@H](P(=O)(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C25H25O2P/c26-21-13-10-18-25(24(19-21)20-11-4-1-5-12-20)28(27,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,11-12,14-17,24-25H,10,13,18-19H2/t24-,25+/m1/s1
InChIKeyNBAISVBXZBSFRX-RPBOFIJWSA-N
MW388.45 g/mol
LogP5.30
Rot. Bonds4

About trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one

trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one (PubChem CID 10739011) has the molecular formula C25H25O2P and a molecular weight of 388.45 g/mol. Its IUPAC name is trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one.

Molecular Properties

Compound Nametrans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one
PubChem CID10739011
Molecular FormulaC25H25O2P
Molecular Weight388.45 g/mol
Exact Mass388.16
IUPAC Nametrans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one
SMILESO=C1CCC[C@H](P(=O)(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C25H25O2P/c26-21-13-10-18-25(24(19-21)20-11-4-1-5-12-20)28(27,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,11-12,14-17,24-25H,10,13,18-19H2/t24-,25+/m1/s1
InChIKeyNBAISVBXZBSFRX-RPBOFIJWSA-N
XLogP5.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one?
The IUPAC name of trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one (CID 10739011) is trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one.
What is the SMILES notation for trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one?
The canonical SMILES for trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one is O=C1CCC[C@H](P(=O)(c2ccccc2)c2ccccc2)[C@@H](c2ccccc2)C1.
What is the InChIKey of trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one?
The InChIKey is NBAISVBXZBSFRX-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H25O2P/c26-21-13-10-18-25(24(19-21)20-11-4-1-5-12-20)28(27,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,11-12,14-17,24-25H,10,13,18-19H2/t24-,25+/m1/s1.
What are the key properties of trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one?
trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one has a molecular weight of 388.45 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4S)-4-diphenylphosphoryl-3-phenylcycloheptan-1-one is sourced from PubChem (CID 10739011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).