(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

C49H54O9 — CID 11479816

IUPAC(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H54O9/c1-3-29-51-48-47(55-34-41-27-17-8-18-28-41)45(43(36(2)56-48)52-31-38-21-11-5-12-22-38)58-49-46(54-33-40-25-15-7-16-26-40)44(53-32-39-23-13-6-14-24-39)42(57-49)35-50-30-37-19-9-4-10-20-37/h3-28,36,42-49H,1,29-35H2,2H3/t36-,42+,43-,44+,45+,46+,47+,48+,49-/m0/s1
InChIKeyNFOWTFZBXXOFDK-KJAQNONCSA-N
MW786.96 g/mol
LogP8.60
Rot. Bonds21

About (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane

(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (PubChem CID 11479816) has the molecular formula C49H54O9 and a molecular weight of 786.96 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
PubChem CID11479816
Molecular FormulaC49H54O9
Molecular Weight786.96 g/mol
Exact Mass786.38
IUPAC Name(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C49H54O9/c1-3-29-51-48-47(55-34-41-27-17-8-18-28-41)45(43(36(2)56-48)52-31-38-21-11-5-12-22-38)58-49-46(54-33-40-25-15-7-16-26-40)44(53-32-39-23-13-6-14-24-39)42(57-49)35-50-30-37-19-9-4-10-20-37/h3-28,36,42-49H,1,29-35H2,2H3/t36-,42+,43-,44+,45+,46+,47+,48+,49-/m0/s1
InChIKeyNFOWTFZBXXOFDK-KJAQNONCSA-N
XLogP8.60
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.96
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 101247694
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11787527
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
(2R,3R,4S,5R,6R)-2-methoxy-3-[(2R,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101143250
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-6-[[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 146032483
(2S,3R,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11513699

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The IUPAC name of (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane (CID 11479816) is (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The canonical SMILES for (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
The InChIKey is NFOWTFZBXXOFDK-KJAQNONCSA-N. The full InChI is InChI=1S/C49H54O9/c1-3-29-51-48-47(55-34-41-27-17-8-18-28-41)45(43(36(2)56-48)52-31-38-21-11-5-12-22-38)58-49-46(54-33-40-25-15-7-16-26-40)44(53-32-39-23-13-6-14-24-39)42(57-49)35-50-30-37-19-9-4-10-20-37/h3-28,36,42-49H,1,29-35H2,2H3/t36-,42+,43-,44+,45+,46+,47+,48+,49-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane?
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane has a molecular weight of 786.96 g/mol, XLogP of 8.60, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane is sourced from PubChem (CID 11479816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).