(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide

C46H65NO5 — CID 132534496

IUPAC(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H65NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-47-46(48)42-37-50-43(38-49-34-39-27-20-17-21-28-39)45(52-36-41-31-24-19-25-32-41)44(42)51-35-40-29-22-18-23-30-40/h17-25,27-32,37,43-45H,2-16,26,33-36,38H2,1H3,(H,47,48)/t43-,44-,45-/m1/s1
InChIKeyKRMZRYCFKISALC-HRGNWNEMSA-N
MW712.03 g/mol
LogP11.03
Rot. Bonds28

About (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide

(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide (PubChem CID 132534496) has the molecular formula C46H65NO5 and a molecular weight of 712.03 g/mol. Its IUPAC name is (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide
PubChem CID132534496
Molecular FormulaC46H65NO5
Molecular Weight712.03 g/mol
Exact Mass711.49
IUPAC Name(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C46H65NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-47-46(48)42-37-50-43(38-49-34-39-27-20-17-21-28-39)45(52-36-41-31-24-19-25-32-41)44(42)51-35-40-29-22-18-23-30-40/h17-25,27-32,37,43-45H,2-16,26,33-36,38H2,1H3,(H,47,48)/t43-,44-,45-/m1/s1
InChIKeyKRMZRYCFKISALC-HRGNWNEMSA-N
XLogP11.03
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.03
LogP ≤ 511.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S)-N-hexyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 15371070
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102479645
[(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-yl]methanol
CID 102008999
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 73085234
[(2S,3R)-2-(phenylmethoxymethyl)oxan-3-yl] N-octadecylcarbamate
CID 54520508
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(prop-2-ynoxymethyl)-3,4-dihydro-2H-pyran
CID 24755919
1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3-[4-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]carbamoylamino]butyl]urea
CID 11521002
[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
CID 101238772
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide?
The IUPAC name of (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide (CID 132534496) is (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide.
What is the SMILES notation for (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide?
The canonical SMILES for (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)C1=CO[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide?
The InChIKey is KRMZRYCFKISALC-HRGNWNEMSA-N. The full InChI is InChI=1S/C46H65NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-47-46(48)42-37-50-43(38-49-34-39-27-20-17-21-28-39)45(52-36-41-31-24-19-25-32-41)44(42)51-35-40-29-22-18-23-30-40/h17-25,27-32,37,43-45H,2-16,26,33-36,38H2,1H3,(H,47,48)/t43-,44-,45-/m1/s1.
What are the key properties of (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide?
(2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide has a molecular weight of 712.03 g/mol, XLogP of 11.03, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-N-octadecyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-5-carboxamide is sourced from PubChem (CID 132534496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).