(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol

C33H43O5P — CID 11800800

IUPAC(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H](C[C@H](OCc1ccccc1)C1CCCCC1)[C@H](O)[C@@H](O)CCCO
InChIInChI=1S/C33H43O5P/c34-23-13-22-30(35)33(36)32(39(37,28-18-9-3-10-19-28)29-20-11-4-12-21-29)24-31(27-16-7-2-8-17-27)38-25-26-14-5-1-6-15-26/h1,3-6,9-12,14-15,18-21,27,30-36H,2,7-8,13,16-17,22-25H2/t30-,31-,32+,33+/m0/s1
InChIKeyJBVBVYGEXQUUHY-UYEZAFAQSA-N
MW550.68 g/mol
LogP5.42
Rot. Bonds14

About (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol

(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol (PubChem CID 11800800) has the molecular formula C33H43O5P and a molecular weight of 550.68 g/mol. Its IUPAC name is (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol.

Molecular Properties

Compound Name(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
PubChem CID11800800
Molecular FormulaC33H43O5P
Molecular Weight550.68 g/mol
Exact Mass550.28
IUPAC Name(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H](C[C@H](OCc1ccccc1)C1CCCCC1)[C@H](O)[C@@H](O)CCCO
InChIInChI=1S/C33H43O5P/c34-23-13-22-30(35)33(36)32(39(37,28-18-9-3-10-19-28)29-20-11-4-12-21-29)24-31(27-16-7-2-8-17-27)38-25-26-14-5-1-6-15-26/h1,3-6,9-12,14-15,18-21,27,30-36H,2,7-8,13,16-17,22-25H2/t30-,31-,32+,33+/m0/s1
InChIKeyJBVBVYGEXQUUHY-UYEZAFAQSA-N
XLogP5.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol with MolForge

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Related Compounds

(4R,5S,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol
CID 101035000
cyclohexyl(phenylmethoxy)methanol
CID 54334195
(1S,2S,4S)-2-diphenylphosphoryl-1,4-diphenyl-4-phenylmethoxybutan-1-ol
CID 10896754
(3R)-3-cyclopentyl-3-phenylmethoxypropanenitrile
CID 102256914
1-cyclohexyl-1-methoxy-5-phenylpentan-2-ol
CID 116756419
2-cyclohexyl-2-phenylmethoxyacetaldehyde
CID 10922402
(E,4R,5S,7R)-5-diphenylphosphoryl-3-methyl-7-phenylmethoxynon-2-en-4-ol
CID 101034914
5-hydroxy-2-phenylmethoxypentanoic acid
CID 141073018
(1S,2S)-1-cyclohexyl-2-diphenylphosphoryl-4-methylpent-3-en-1-ol
CID 98040527
[1-cyclohexylethyl(phenyl)phosphoryl]benzene
CID 12705904
1-cyclohexylprop-2-enoxymethylbenzene
CID 14952087
(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol
CID 138966726

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol?
The IUPAC name of (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol (CID 11800800) is (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol.
What is the SMILES notation for (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol?
The canonical SMILES for (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol is O=P(c1ccccc1)(c1ccccc1)[C@H](C[C@H](OCc1ccccc1)C1CCCCC1)[C@H](O)[C@@H](O)CCCO.
What is the InChIKey of (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol?
The InChIKey is JBVBVYGEXQUUHY-UYEZAFAQSA-N. The full InChI is InChI=1S/C33H43O5P/c34-23-13-22-30(35)33(36)32(39(37,28-18-9-3-10-19-28)29-20-11-4-12-21-29)24-31(27-16-7-2-8-17-27)38-25-26-14-5-1-6-15-26/h1,3-6,9-12,14-15,18-21,27,30-36H,2,7-8,13,16-17,22-25H2/t30-,31-,32+,33+/m0/s1.
What are the key properties of (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol?
(4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol has a molecular weight of 550.68 g/mol, XLogP of 5.42, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,8S)-8-cyclohexyl-6-diphenylphosphoryl-8-phenylmethoxyoctane-1,4,5-triol is sourced from PubChem (CID 11800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).