(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

C41H52O11P2 — CID 122389774

IUPAC(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCCOP(=O)(CP(=O)(OCC)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)OCC
InChIInChI=1S/C41H52O11P2/c1-4-49-53(43,50-5-2)31-54(44,51-6-3)52-41-38(46-28-33-21-13-8-14-22-33)36(42)37(45-27-32-19-11-7-12-20-32)39(47-29-34-23-15-9-16-24-34)40(41)48-30-35-25-17-10-18-26-35/h7-26,36-42H,4-6,27-31H2,1-3H3/t36-,37+,38+,39?,40-,41-,54?/m1/s1
InChIKeyYRWYLOPERAIGEI-RHCYEWPZSA-N
MW782.80 g/mol
LogP8.54
Rot. Bonds22

About (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol

(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (PubChem CID 122389774) has the molecular formula C41H52O11P2 and a molecular weight of 782.80 g/mol. Its IUPAC name is (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
PubChem CID122389774
Molecular FormulaC41H52O11P2
Molecular Weight782.80 g/mol
Exact Mass782.30
IUPAC Name(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
SMILESCCOP(=O)(CP(=O)(OCC)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)OCC
InChIInChI=1S/C41H52O11P2/c1-4-49-53(43,50-5-2)31-54(44,51-6-3)52-41-38(46-28-33-21-13-8-14-22-33)36(42)37(45-27-32-19-11-7-12-20-32)39(47-29-34-23-15-9-16-24-34)40(41)48-30-35-25-17-10-18-26-35/h7-26,36-42H,4-6,27-31H2,1-3H3/t36-,37+,38+,39?,40-,41-,54?/m1/s1
InChIKeyYRWYLOPERAIGEI-RHCYEWPZSA-N
XLogP8.54
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
CID 11422539
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol (CID 122389774) is (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is CCOP(=O)(CP(=O)(OCC)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)C(OCc2ccccc2)[C@H]1OCc1ccccc1)OCC.
What is the InChIKey of (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
The InChIKey is YRWYLOPERAIGEI-RHCYEWPZSA-N. The full InChI is InChI=1S/C41H52O11P2/c1-4-49-53(43,50-5-2)31-54(44,51-6-3)52-41-38(46-28-33-21-13-8-14-22-33)36(42)37(45-27-32-19-11-7-12-20-32)39(47-29-34-23-15-9-16-24-34)40(41)48-30-35-25-17-10-18-26-35/h7-26,36-42H,4-6,27-31H2,1-3H3/t36-,37+,38+,39?,40-,41-,54?/m1/s1.
What are the key properties of (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol?
(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol has a molecular weight of 782.80 g/mol, XLogP of 8.54, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol is sourced from PubChem (CID 122389774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).