1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate

C60H86O7 — CID 132937995

IUPAC1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C60H86O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-35-45-55(61)66-54(44-34-20-10-8-6-4-2)56-57(62-46-50-36-26-22-27-37-50)58(63-47-51-38-28-23-29-39-51)59(64-48-52-40-30-24-31-41-52)60(67-56)65-49-53-42-32-25-33-43-53/h22-33,36-43,54,56-60H,3-21,34-35,44-49H2,1-2H3/t54?,56?,57-,58+,59-,60-/m1/s1
InChIKeyBTHAGEKDEJWHIR-AOHZZKFPSA-N
MW919.34 g/mol
LogP15.61
Rot. Bonds37

About 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate

1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate (PubChem CID 132937995) has the molecular formula C60H86O7 and a molecular weight of 919.34 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
PubChem CID132937995
Molecular FormulaC60H86O7
Molecular Weight919.34 g/mol
Exact Mass918.64
IUPAC Name1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C60H86O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-35-45-55(61)66-54(44-34-20-10-8-6-4-2)56-57(62-46-50-36-26-22-27-37-50)58(63-47-51-38-28-23-29-39-51)59(64-48-52-40-30-24-31-41-52)60(67-56)65-49-53-42-32-25-33-43-53/h22-33,36-43,54,56-60H,3-21,34-35,44-49H2,1-2H3/t54?,56?,57-,58+,59-,60-/m1/s1
InChIKeyBTHAGEKDEJWHIR-AOHZZKFPSA-N
XLogP15.61
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.34
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate with MolForge

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Related Compounds

1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
[3-[(3R,4S,5R,6R)-6-(3-deuterio-2-sulfanylidenepropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139831257
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxypropyl] hexadecanoate
CID 25108319
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
[(2R,3R,4S,5S)-5-[[(2R,3R,4S,5S)-3-[(2R,3S,4R,5R)-5-(hexadecanoyloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-5-methoxy-4-phenylmethoxyoxolan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl hexadecanoate
CID 46894371
(2-phenyl-1-phenylmethoxyethyl) nonanoate
CID 68626794
2-tridecyl-N-[[(3R,4R,6R)-3,4,5-tris(phenylmethoxy)-6-[(2R,4R,5R)-3,4,5-tris(phenylmethoxy)-6-[(2-tridecylpentadecanoylamino)methyl]oxan-2-yl]oxyoxan-2-yl]methyl]pentadecanamide
CID 89078643
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,3R)-3-methoxy-2-tetradecyloctadecanoyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl (2R,3R)-3-methoxy-2-tetradecyloctadecanoate
CID 71546208
[(3R,4S,6R)-3-methyl-6-[(2R,5S)-3-methyl-6-(pentanoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl hexanoate
CID 70905905
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate?
The IUPAC name of 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate (CID 132937995) is 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate.
What is the SMILES notation for 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate?
The canonical SMILES for 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)C1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate?
The InChIKey is BTHAGEKDEJWHIR-AOHZZKFPSA-N. The full InChI is InChI=1S/C60H86O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-35-45-55(61)66-54(44-34-20-10-8-6-4-2)56-57(62-46-50-36-26-22-27-37-50)58(63-47-51-38-28-23-29-39-51)59(64-48-52-40-30-24-31-41-52)60(67-56)65-49-53-42-32-25-33-43-53/h22-33,36-43,54,56-60H,3-21,34-35,44-49H2,1-2H3/t54?,56?,57-,58+,59-,60-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate?
1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate has a molecular weight of 919.34 g/mol, XLogP of 15.61, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate is sourced from PubChem (CID 132937995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).