1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol

C71H76O13 — CID 59819467

IUPAC1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
SMILESOC(COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C71H76O13/c72-61(49-81-70-68(79-47-59-37-21-7-22-38-59)66(77-45-57-33-17-5-18-34-57)64(75-43-55-29-13-3-14-30-55)62(83-70)51-73-41-53-25-9-1-10-26-53)50-82-71-69(80-48-60-39-23-8-24-40-60)67(78-46-58-35-19-6-20-36-58)65(76-44-56-31-15-4-16-32-56)63(84-71)52-74-42-54-27-11-2-12-28-54/h1-40,61-72H,41-52H2
InChIKeyRLRVQWLQSHEFDH-UHFFFAOYSA-N
MW1137.38 g/mol
LogP11.78
Rot. Bonds32

About 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol

1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol (PubChem CID 59819467) has the molecular formula C71H76O13 and a molecular weight of 1137.38 g/mol. Its IUPAC name is 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
PubChem CID59819467
Molecular FormulaC71H76O13
Molecular Weight1137.38 g/mol
Exact Mass1136.53
IUPAC Name1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
SMILESOC(COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C71H76O13/c72-61(49-81-70-68(79-47-59-37-21-7-22-38-59)66(77-45-57-33-17-5-18-34-57)64(75-43-55-29-13-3-14-30-55)62(83-70)51-73-41-53-25-9-1-10-26-53)50-82-71-69(80-48-60-39-23-8-24-40-60)67(78-46-58-35-19-6-20-36-58)65(76-44-56-31-15-4-16-32-56)63(84-71)52-74-42-54-27-11-2-12-28-54/h1-40,61-72H,41-52H2
InChIKeyRLRVQWLQSHEFDH-UHFFFAOYSA-N
XLogP11.78
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.38
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-1-en-2-yloxyoxane
CID 11330690
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-2-ol
CID 54589858
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
CID 87366191
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol?
The IUPAC name of 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol (CID 59819467) is 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol.
What is the SMILES notation for 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol?
The canonical SMILES for 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol is OC(COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol?
The InChIKey is RLRVQWLQSHEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H76O13/c72-61(49-81-70-68(79-47-59-37-21-7-22-38-59)66(77-45-57-33-17-5-18-34-57)64(75-43-55-29-13-3-14-30-55)62(83-70)51-73-41-53-25-9-1-10-26-53)50-82-71-69(80-48-60-39-23-8-24-40-60)67(78-46-58-35-19-6-20-36-58)65(76-44-56-31-15-4-16-32-56)63(84-71)52-74-42-54-27-11-2-12-28-54/h1-40,61-72H,41-52H2.
What are the key properties of 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol?
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol has a molecular weight of 1137.38 g/mol, XLogP of 11.78, 32 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol is sourced from PubChem (CID 59819467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).