(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol

C41H46O8 — CID 11973331

IUPAC(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESO[C@@H]1C[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C41H46O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33-42H,21-28H2/t33-,34-,35+,36-,37-,38+,39-,40-,41-/m1/s1
InChIKeyQTGHUSKBQCAUOT-NSVLCBISSA-N
MW666.81 g/mol
LogP6.24
Rot. Bonds15

About (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 11973331) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID11973331
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILESO[C@@H]1C[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C41H46O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33-42H,21-28H2/t33-,34-,35+,36-,37-,38+,39-,40-,41-/m1/s1
InChIKeyQTGHUSKBQCAUOT-NSVLCBISSA-N
XLogP6.24
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 135011101
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
CID 10577393
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3S,4R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-4-yl]methyl]oxane
CID 101496778

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 11973331) is (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol is O[C@@H]1C[C@H](C[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is QTGHUSKBQCAUOT-NSVLCBISSA-N. The full InChI is InChI=1S/C41H46O8/c42-34-21-33(36-28-47-41(34)49-36)22-35-38(44-24-30-15-7-2-8-16-30)40(46-26-32-19-11-4-12-20-32)39(45-25-31-17-9-3-10-18-31)37(48-35)27-43-23-29-13-5-1-6-14-29/h1-20,33-42H,21-28H2/t33-,34-,35+,36-,37-,38+,39-,40-,41-/m1/s1.
What are the key properties of (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol?
(1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 666.81 g/mol, XLogP of 6.24, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-2-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 11973331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).