(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol

C53H68O7 — CID 46863369

IUPAC(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@@H]1C#C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-46(54)50-47(60-50)35-36-48-51(56-38-43-28-19-14-20-29-43)53(58-40-45-32-23-16-24-33-45)52(57-39-44-30-21-15-22-31-44)49(59-48)41-55-37-42-26-17-13-18-27-42/h13-24,26-33,46-54H,2-12,25,34,37-41H2,1H3/t46-,47-,48-,49-,50-,51+,52+,53-/m1/s1
InChIKeyUVCHLCTWMNVBQF-VSKYSXIPSA-N
MW817.12 g/mol
LogP10.95
Rot. Bonds27

About (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol

(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol (PubChem CID 46863369) has the molecular formula C53H68O7 and a molecular weight of 817.12 g/mol. Its IUPAC name is (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol
PubChem CID46863369
Molecular FormulaC53H68O7
Molecular Weight817.12 g/mol
Exact Mass816.50
IUPAC Name(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@@H]1C#C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C53H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-46(54)50-47(60-50)35-36-48-51(56-38-43-28-19-14-20-29-43)53(58-40-45-32-23-16-24-33-45)52(57-39-44-30-21-15-22-31-44)49(59-48)41-55-37-42-26-17-13-18-27-42/h13-24,26-33,46-54H,2-12,25,34,37-41H2,1H3/t46-,47-,48-,49-,50-,51+,52+,53-/m1/s1
InChIKeyUVCHLCTWMNVBQF-VSKYSXIPSA-N
XLogP10.95
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.12
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol with MolForge

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Related Compounds

2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
CID 134570612
(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019
[(2R,3S,4R,5S,6R)-6-pent-1-ynyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11641847
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2S,3S,4R,5R,6R)-2-[2-[3,5-bis[2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101066445
1-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propane-1,2-diol
CID 155768067
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1R)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]undecan-1-ol
CID 11545059
(S)-phenyl-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 10908343
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol?
The IUPAC name of (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol (CID 46863369) is (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol.
What is the SMILES notation for (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol?
The canonical SMILES for (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol is CCCCCCCCCCCCCC[C@@H](O)[C@H]1O[C@@H]1C#C[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol?
The InChIKey is UVCHLCTWMNVBQF-VSKYSXIPSA-N. The full InChI is InChI=1S/C53H68O7/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-46(54)50-47(60-50)35-36-48-51(56-38-43-28-19-14-20-29-43)53(58-40-45-32-23-16-24-33-45)52(57-39-44-30-21-15-22-31-44)49(59-48)41-55-37-42-26-17-13-18-27-42/h13-24,26-33,46-54H,2-12,25,34,37-41H2,1H3/t46-,47-,48-,49-,50-,51+,52+,53-/m1/s1.
What are the key properties of (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol?
(1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol has a molecular weight of 817.12 g/mol, XLogP of 10.95, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R,3R)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]oxiran-2-yl]pentadecan-1-ol is sourced from PubChem (CID 46863369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).