(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane

C35H46O5 — CID 11364815

IUPAC(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
SMILESCCCCCCCCO[C@@H]1O[C@@H]([C@@H](C)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O5/c1-3-4-5-6-7-17-24-36-35-34(39-27-31-22-15-10-16-23-31)33(38-26-30-20-13-9-14-21-30)32(40-35)28(2)37-25-29-18-11-8-12-19-29/h8-16,18-23,28,32-35H,3-7,17,24-27H2,1-2H3/t28-,32+,33+,34-,35-/m1/s1
InChIKeyANJRQTPCQMVQEQ-AHBPHSMCSA-N
MW546.75 g/mol
LogP7.86
Rot. Bonds18

About (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane

(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane (PubChem CID 11364815) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
PubChem CID11364815
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Name(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane
SMILESCCCCCCCCO[C@@H]1O[C@@H]([C@@H](C)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C35H46O5/c1-3-4-5-6-7-17-24-36-35-34(39-27-31-22-15-10-16-23-31)33(38-26-30-20-13-9-14-21-30)32(40-35)28(2)37-25-29-18-11-8-12-19-29/h8-16,18-23,28,32-35H,3-7,17,24-27H2,1-2H3/t28-,32+,33+,34-,35-/m1/s1
InChIKeyANJRQTPCQMVQEQ-AHBPHSMCSA-N
XLogP7.86
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane with MolForge

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Launch Full Analysis

Related Compounds

(1R)-1-[(2S,3R,4S,5S)-3-hydroxy-5-octoxy-4-phenylmethoxyoxolan-2-yl]ethane-1,2-diol
CID 15946241
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
N-[15-[(2R,3R,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxypentadecyl]octadecan-1-amine
CID 101093155
(2R,3R,4S,5R)-2-decoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102422537
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
1-[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]nonyl octadecanoate
CID 132937995
(2S,3S,4R,5R,6S)-2-(6-chlorohexoxy)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 10099141
(4R,5R)-2-octadecoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102410238
1-[5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 563648
(1R)-1-[(2S,3S,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]ethane-1,2-diol
CID 22215147

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane?
The IUPAC name of (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane (CID 11364815) is (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane.
What is the SMILES notation for (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane?
The canonical SMILES for (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane is CCCCCCCCO[C@@H]1O[C@@H]([C@@H](C)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane?
The InChIKey is ANJRQTPCQMVQEQ-AHBPHSMCSA-N. The full InChI is InChI=1S/C35H46O5/c1-3-4-5-6-7-17-24-36-35-34(39-27-31-22-15-10-16-23-31)33(38-26-30-20-13-9-14-21-30)32(40-35)28(2)37-25-29-18-11-8-12-19-29/h8-16,18-23,28,32-35H,3-7,17,24-27H2,1-2H3/t28-,32+,33+,34-,35-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane?
(2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane has a molecular weight of 546.75 g/mol, XLogP of 7.86, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-octoxy-3,4-bis(phenylmethoxy)-5-[(1R)-1-phenylmethoxyethyl]oxolane is sourced from PubChem (CID 11364815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).