(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol

C27H33O4P — CID 10623509

IUPAC(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol
SMILESCCCC[C@@H](O)C[C@H]([C@@H](O)c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33O4P/c1-3-4-11-22(28)20-26(27(29)21-16-18-23(31-2)19-17-21)32(30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19,22,26-29H,3-4,11,20H2,1-2H3/t22-,26-,27+/m1/s1
InChIKeyQROPYWCVNLIFBX-XCRWMPKNSA-N
MW452.53 g/mol
LogP5.05
Rot. Bonds11

About (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol

(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol (PubChem CID 10623509) has the molecular formula C27H33O4P and a molecular weight of 452.53 g/mol. Its IUPAC name is (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol.

Molecular Properties

Compound Name(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol
PubChem CID10623509
Molecular FormulaC27H33O4P
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol
SMILESCCCC[C@@H](O)C[C@H]([C@@H](O)c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H33O4P/c1-3-4-11-22(28)20-26(27(29)21-16-18-23(31-2)19-17-21)32(30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19,22,26-29H,3-4,11,20H2,1-2H3/t22-,26-,27+/m1/s1
InChIKeyQROPYWCVNLIFBX-XCRWMPKNSA-N
XLogP5.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 70061
CID 70061
CID 95375
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CID 12091724
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CID 99798
CID 99798
CID 69768
CID 69768
CID 223511
CID 223511
CID 45360337
CID 45360337
CID 118987415
CID 118987415
CID 659945
CID 659945
CID 10914910
CID 10914910
CID 76380
CID 76380
CID 627560
CID 627560

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol?
The IUPAC name of (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol (CID 10623509) is (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol.
What is the SMILES notation for (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol?
The canonical SMILES for (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol is CCCC[C@@H](O)C[C@H]([C@@H](O)c1ccc(OC)cc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol?
The InChIKey is QROPYWCVNLIFBX-XCRWMPKNSA-N. The full InChI is InChI=1S/C27H33O4P/c1-3-4-11-22(28)20-26(27(29)21-16-18-23(31-2)19-17-21)32(30,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19,22,26-29H,3-4,11,20H2,1-2H3/t22-,26-,27+/m1/s1.
What are the key properties of (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol?
(1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol has a molecular weight of 452.53 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-diphenylphosphoryl-1-(4-methoxyphenyl)octane-1,4-diol is sourced from PubChem (CID 10623509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).