(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

C114H108O15 — CID 101066445

IUPAC(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
SMILESC(#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C114H108O15/c1-13-37-85(38-14-1)70-115-82-103-109(121-76-91-49-25-7-26-50-91)112(124-79-94-55-31-10-32-56-94)106(118-73-88-43-19-4-20-44-88)100(127-103)64-61-97-67-98(62-65-101-107(119-74-89-45-21-5-22-46-89)113(125-80-95-57-33-11-34-58-95)110(122-77-92-51-27-8-28-52-92)104(128-101)83-116-71-86-39-15-2-16-40-86)69-99(68-97)63-66-102-108(120-75-90-47-23-6-24-48-90)114(126-81-96-59-35-12-36-60-96)111(123-78-93-53-29-9-30-54-93)105(129-102)84-117-72-87-41-17-3-18-42-87/h1-60,67-69,100-114H,70-84H2/t100-,101-,102-,103+,104+,105+,106-,107-,108-,109+,110+,111+,112+,113+,114?/m0/s1
InChIKeyJOZAOOAYTCLRLM-PUHQSFBCSA-N
MW1718.10 g/mol
LogP19.96
Rot. Bonds39

About (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

(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 (PubChem CID 101066445) has the molecular formula C114H108O15 and a molecular weight of 1718.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101066445
Molecular FormulaC114H108O15
Molecular Weight1718.10 g/mol
Exact Mass1716.77
IUPAC Name(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
SMILESC(#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2OCc2ccccc2)c1
InChIInChI=1S/C114H108O15/c1-13-37-85(38-14-1)70-115-82-103-109(121-76-91-49-25-7-26-50-91)112(124-79-94-55-31-10-32-56-94)106(118-73-88-43-19-4-20-44-88)100(127-103)64-61-97-67-98(62-65-101-107(119-74-89-45-21-5-22-46-89)113(125-80-95-57-33-11-34-58-95)110(122-77-92-51-27-8-28-52-92)104(128-101)83-116-71-86-39-15-2-16-40-86)69-99(68-97)63-66-102-108(120-75-90-47-23-6-24-48-90)114(126-81-96-59-35-12-36-60-96)111(123-78-93-53-29-9-30-54-93)105(129-102)84-117-72-87-41-17-3-18-42-87/h1-60,67-69,100-114H,70-84H2/t100-,101-,102-,103+,104+,105+,106-,107-,108-,109+,110+,111+,112+,113+,114?/m0/s1
InChIKeyJOZAOOAYTCLRLM-PUHQSFBCSA-N
XLogP19.96
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.10
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019
2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
CID 134570612
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-thiol
CID 102407549
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C(#C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)c1cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)cc(C#C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2OCc2ccccc2)c1.
What is the InChIKey of (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?
The InChIKey is JOZAOOAYTCLRLM-PUHQSFBCSA-N. The full InChI is InChI=1S/C114H108O15/c1-13-37-85(38-14-1)70-115-82-103-109(121-76-91-49-25-7-26-50-91)112(124-79-94-55-31-10-32-56-94)106(118-73-88-43-19-4-20-44-88)100(127-103)64-61-97-67-98(62-65-101-107(119-74-89-45-21-5-22-46-89)113(125-80-95-57-33-11-34-58-95)110(122-77-92-51-27-8-28-52-92)104(128-101)83-116-71-86-39-15-2-16-40-86)69-99(68-97)63-66-102-108(120-75-90-47-23-6-24-48-90)114(126-81-96-59-35-12-36-60-96)111(123-78-93-53-29-9-30-54-93)105(129-102)84-117-72-87-41-17-3-18-42-87/h1-60,67-69,100-114H,70-84H2/t100-,101-,102-,103+,104+,105+,106-,107-,108-,109+,110+,111+,112+,113+,114?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1718.10 g/mol, XLogP of 19.96, 39 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101066445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).