(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol

C82H86O12 — CID 10653976

IUPAC(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
SMILESOC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C82H86O12/c83-51-73(86-53-64-33-13-2-14-34-64)76(88-55-66-37-17-4-18-38-66)78(90-57-68-41-21-6-22-42-68)75(84)79(91-58-69-43-23-7-24-44-69)81(93-60-71-47-27-9-28-48-71)82(94-61-72-49-29-10-30-50-72)80(92-59-70-45-25-8-26-46-70)77(89-56-67-39-19-5-20-40-67)74(87-54-65-35-15-3-16-36-65)62-85-52-63-31-11-1-12-32-63/h1-50,73-84H,51-62H2/t73-,74+,75-,76+,77+,78+,79-,80-,81-,82-/m0/s1
InChIKeyHLFCTTBCYSWPOC-QCELQLGJSA-N
MW1263.58 g/mol
LogP14.82
Rot. Bonds41

About (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol

(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol (PubChem CID 10653976) has the molecular formula C82H86O12 and a molecular weight of 1263.58 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
PubChem CID10653976
Molecular FormulaC82H86O12
Molecular Weight1263.58 g/mol
Exact Mass1262.61
IUPAC Name(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
SMILESOC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C82H86O12/c83-51-73(86-53-64-33-13-2-14-34-64)76(88-55-66-37-17-4-18-38-66)78(90-57-68-41-21-6-22-42-68)75(84)79(91-58-69-43-23-7-24-44-69)81(93-60-71-47-27-9-28-48-71)82(94-61-72-49-29-10-30-50-72)80(92-59-70-45-25-8-26-46-70)77(89-56-67-39-19-5-20-40-67)74(87-54-65-35-15-3-16-36-65)62-85-52-63-31-11-1-12-32-63/h1-50,73-84H,51-62H2/t73-,74+,75-,76+,77+,78+,79-,80-,81-,82-/m0/s1
InChIKeyHLFCTTBCYSWPOC-QCELQLGJSA-N
XLogP14.82
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.58
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol with MolForge

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Related Compounds

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CID 99647470
(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2R,3R,4R,5R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(2-tritioethoxy)hexan-1-ol
CID 158026470
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol?
The IUPAC name of (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol (CID 10653976) is (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol.
What is the SMILES notation for (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol?
The canonical SMILES for (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol is OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](O)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol?
The InChIKey is HLFCTTBCYSWPOC-QCELQLGJSA-N. The full InChI is InChI=1S/C82H86O12/c83-51-73(86-53-64-33-13-2-14-34-64)76(88-55-66-37-17-4-18-38-66)78(90-57-68-41-21-6-22-42-68)75(84)79(91-58-69-43-23-7-24-44-69)81(93-60-71-47-27-9-28-48-71)82(94-61-72-49-29-10-30-50-72)80(92-59-70-45-25-8-26-46-70)77(89-56-67-39-19-5-20-40-67)74(87-54-65-35-15-3-16-36-65)62-85-52-63-31-11-1-12-32-63/h1-50,73-84H,51-62H2/t73-,74+,75-,76+,77+,78+,79-,80-,81-,82-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol?
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol has a molecular weight of 1263.58 g/mol, XLogP of 14.82, 41 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol is sourced from PubChem (CID 10653976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).