(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol

C47H62O7 — CID 54589693

IUPAC(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol
SMILESCCCCCCCCC[C@H](C[C@]1(OC)O[C@H](CCOCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H62O7/c1-3-4-5-6-7-8-21-30-42(51-35-39-24-15-10-16-25-39)33-47(49-2)46(53-37-41-28-19-12-20-29-41)45(52-36-40-26-17-11-18-27-40)44(48)43(54-47)31-32-50-34-38-22-13-9-14-23-38/h9-20,22-29,42-46,48H,3-8,21,30-37H2,1-2H3/t42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyRKHKYQNEIACDJY-JWMPASCYSA-N
MW739.01 g/mol
LogP9.98
Rot. Bonds25

About (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol

(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol (PubChem CID 54589693) has the molecular formula C47H62O7 and a molecular weight of 739.01 g/mol. Its IUPAC name is (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol
PubChem CID54589693
Molecular FormulaC47H62O7
Molecular Weight739.01 g/mol
Exact Mass738.45
IUPAC Name(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol
SMILESCCCCCCCCC[C@H](C[C@]1(OC)O[C@H](CCOCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C47H62O7/c1-3-4-5-6-7-8-21-30-42(51-35-39-24-15-10-16-25-39)33-47(49-2)46(53-37-41-28-19-12-20-29-41)45(52-36-40-26-17-11-18-27-40)44(48)43(54-47)31-32-50-34-38-22-13-9-14-23-38/h9-20,22-29,42-46,48H,3-8,21,30-37H2,1-2H3/t42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyRKHKYQNEIACDJY-JWMPASCYSA-N
XLogP9.98
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.01
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
[(2R,3R,4S,5S)-5-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methanol
CID 18647750
[(3S,5R,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 58962229
2-octadecan-5-yloxyethoxymethylbenzene
CID 122548106
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
4-phenylmethoxynonadecan-1-ol
CID 15735676
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
CID 11842892
2-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300349
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol (CID 54589693) is (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol is CCCCCCCCC[C@H](C[C@]1(OC)O[C@H](CCOCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol?
The InChIKey is RKHKYQNEIACDJY-JWMPASCYSA-N. The full InChI is InChI=1S/C47H62O7/c1-3-4-5-6-7-8-21-30-42(51-35-39-24-15-10-16-25-39)33-47(49-2)46(53-37-41-28-19-12-20-29-41)45(52-36-40-26-17-11-18-27-40)44(48)43(54-47)31-32-50-34-38-22-13-9-14-23-38/h9-20,22-29,42-46,48H,3-8,21,30-37H2,1-2H3/t42-,43-,44-,45+,46+,47+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol?
(2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol has a molecular weight of 739.01 g/mol, XLogP of 9.98, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(2-phenylmethoxyethyl)-6-[(2R)-2-phenylmethoxyundecyl]oxan-3-ol is sourced from PubChem (CID 54589693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).