(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol

C55H74O9 — CID 25138429

IUPAC(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H74O9/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-48-50(64-55(2,3)63-48)47(56)41-61-54-53(60-40-46-34-25-18-26-35-46)52(59-39-45-32-23-17-24-33-45)51(58-38-44-30-21-16-22-31-44)49(62-54)42-57-37-43-28-19-15-20-29-43/h15-36,47-54,56H,4-14,37-42H2,1-3H3/b36-27+/t47-,48-,49-,50+,51+,52+,53-,54+/m1/s1
InChIKeyFTAHQZGTUTUSNF-ZRISSXRWSA-N
MW879.19 g/mol
LogP11.45
Rot. Bonds29

About (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol

(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol (PubChem CID 25138429) has the molecular formula C55H74O9 and a molecular weight of 879.19 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
PubChem CID25138429
Molecular FormulaC55H74O9
Molecular Weight879.19 g/mol
Exact Mass878.53
IUPAC Name(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
SMILESCCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C55H74O9/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-48-50(64-55(2,3)63-48)47(56)41-61-54-53(60-40-46-34-25-18-26-35-46)52(59-39-45-32-23-17-24-33-45)51(58-38-44-30-21-16-22-31-44)49(62-54)42-57-37-43-28-19-15-20-29-43/h15-36,47-54,56H,4-14,37-42H2,1-3H3/b36-27+/t47-,48-,49-,50+,51+,52+,53-,54+/m1/s1
InChIKeyFTAHQZGTUTUSNF-ZRISSXRWSA-N
XLogP11.45
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.19
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol with MolForge

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Related Compounds

(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-pent-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25139297
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71574061
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3S,4R,5R,6R)-2-[(Z)-hex-1-enyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 177482911
2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91344789
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(1S)-1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanamine
CID 134389557
benzyl N-[(E,2S)-3-oxo-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]carbamate
CID 102327330
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(2-butoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139854

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol?
The IUPAC name of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol (CID 25138429) is (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol.
What is the SMILES notation for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol?
The canonical SMILES for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol is CCCCCCCCCCCC/C=C/[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol?
The InChIKey is FTAHQZGTUTUSNF-ZRISSXRWSA-N. The full InChI is InChI=1S/C55H74O9/c1-4-5-6-7-8-9-10-11-12-13-14-27-36-48-50(64-55(2,3)63-48)47(56)41-61-54-53(60-40-46-34-25-18-26-35-46)52(59-39-45-32-23-17-24-33-45)51(58-38-44-30-21-16-22-31-44)49(62-54)42-57-37-43-28-19-15-20-29-43/h15-36,47-54,56H,4-14,37-42H2,1-3H3/b36-27+/t47-,48-,49-,50+,51+,52+,53-,54+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol?
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol has a molecular weight of 879.19 g/mol, XLogP of 11.45, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol is sourced from PubChem (CID 25138429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).