dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate

C37H43O7P — CID 15265960

IUPACdibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate
SMILESCCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H43O7P/c1-2-23-39-35-24-34(40-26-30-15-7-3-8-16-30)25-36(41-27-31-17-9-4-10-18-31)37(35)44-45(38,42-28-32-19-11-5-12-20-32)43-29-33-21-13-6-14-22-33/h3-22,34-37H,2,23-29H2,1H3/t34-,35+,36+,37-/m0/s1
InChIKeySQSCKUKTIDKNDP-YUYNGSOASA-N
MW630.72 g/mol
LogP8.67
Rot. Bonds17

About dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate

dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate (PubChem CID 15265960) has the molecular formula C37H43O7P and a molecular weight of 630.72 g/mol. Its IUPAC name is dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate
PubChem CID15265960
Molecular FormulaC37H43O7P
Molecular Weight630.72 g/mol
Exact Mass630.27
IUPAC Namedibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate
SMILESCCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C37H43O7P/c1-2-23-39-35-24-34(40-26-30-15-7-3-8-16-30)25-36(41-27-31-17-9-4-10-18-31)37(35)44-45(38,42-28-32-19-11-5-12-20-32)43-29-33-21-13-6-14-22-33/h3-22,34-37H,2,23-29H2,1H3/t34-,35+,36+,37-/m0/s1
InChIKeySQSCKUKTIDKNDP-YUYNGSOASA-N
XLogP8.67
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
2-adamantyl dibenzyl phosphate
CID 102280168
dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
[(2S,6S)-2,4,6-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168602
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
benzyl hexadecyl methyl phosphate
CID 57042032
[(1R,2S,3R,5S)-2,3,5-tris(phenylmethoxy)cyclohexyl] benzoate
CID 102168606
(1R,2S,3R,5S)-N-methyl-2-pentoxy-3,5-bis(phenylmethoxy)cyclopentan-1-amine
CID 70586172
[(1S,2R)-2-propoxycyclopropyl]methylbenzene
CID 100914169
[4-[[(4-acetyloxyphenyl)methoxy-[(1R,2S,3S,4R,5R,6S)-2-[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730689
[4-[[(4-acetyloxyphenyl)methoxy-[(1S,3S,4S,6R)-2,3-bis[bis[(4-acetyloxyphenyl)methoxy]phosphoryloxy]-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxymethyl]phenyl] acetate
CID 118730703

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate?
The IUPAC name of dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate (CID 15265960) is dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate?
The canonical SMILES for dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate is CCCO[C@@H]1C[C@H](OCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate?
The InChIKey is SQSCKUKTIDKNDP-YUYNGSOASA-N. The full InChI is InChI=1S/C37H43O7P/c1-2-23-39-35-24-34(40-26-30-15-7-3-8-16-30)25-36(41-27-31-17-9-4-10-18-31)37(35)44-45(38,42-28-32-19-11-5-12-20-32)43-29-33-21-13-6-14-22-33/h3-22,34-37H,2,23-29H2,1H3/t34-,35+,36+,37-/m0/s1.
What are the key properties of dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate?
dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate has a molecular weight of 630.72 g/mol, XLogP of 8.67, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate is sourced from PubChem (CID 15265960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).