(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol

C37H58O5 — CID 102410238

IUPAC(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCCCCCOC1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O
InChIInChI=1S/C37H58O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-39-37-35(38)36(41-30-33-26-21-18-22-27-33)34(31-42-37)40-29-32-24-19-17-20-25-32/h17-22,24-27,34-38H,2-16,23,28-31H2,1H3/t34-,35?,36+,37?/m1/s1
InChIKeyKNOSRGNXQGHVQE-ORPAERGJSA-N
MW582.87 g/mol
LogP9.15
Rot. Bonds24

About (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol

(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 102410238) has the molecular formula C37H58O5 and a molecular weight of 582.87 g/mol. Its IUPAC name is (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID102410238
Molecular FormulaC37H58O5
Molecular Weight582.87 g/mol
Exact Mass582.43
IUPAC Name(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCCCCCCCCCCCCCCCCCCOC1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O
InChIInChI=1S/C37H58O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-39-37-35(38)36(41-30-33-26-21-18-22-27-33)34(31-42-37)40-29-32-24-19-17-20-25-32/h17-22,24-27,34-38H,2-16,23,28-31H2,1H3/t34-,35?,36+,37?/m1/s1
InChIKeyKNOSRGNXQGHVQE-ORPAERGJSA-N
XLogP9.15
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 59.15
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,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
[3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 73019389
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
CID 11364815

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol (CID 102410238) is (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol is CCCCCCCCCCCCCCCCCCOC1OC[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O.
What is the InChIKey of (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is KNOSRGNXQGHVQE-ORPAERGJSA-N. The full InChI is InChI=1S/C37H58O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-28-39-37-35(38)36(41-30-33-26-21-18-22-27-33)34(31-42-37)40-29-32-24-19-17-20-25-32/h17-22,24-27,34-38H,2-16,23,28-31H2,1H3/t34-,35?,36+,37?/m1/s1.
What are the key properties of (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol?
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 582.87 g/mol, XLogP of 9.15, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 102410238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).