[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol

C31H36O6 — CID 135033374

IUPAC[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
SMILESOC[C@@H]1CCC2(C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)O1
InChIInChI=1S/C31H36O6/c32-19-27-16-17-31(36-27)18-28(34-21-25-12-6-2-7-13-25)30(35-22-26-14-8-3-9-15-26)29(37-31)23-33-20-24-10-4-1-5-11-24/h1-15,27-30,32H,16-23H2/t27-,28+,29+,30-,31?/m0/s1
InChIKeyKRQKGFXMYJBENW-JCCOTPMJSA-N
MW504.62 g/mol
LogP5.03
Rot. Bonds11

About [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol

[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol (PubChem CID 135033374) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
PubChem CID135033374
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
SMILESOC[C@@H]1CCC2(C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)O1
InChIInChI=1S/C31H36O6/c32-19-27-16-17-31(36-27)18-28(34-21-25-12-6-2-7-13-25)30(35-22-26-14-8-3-9-15-26)29(37-31)23-33-20-24-10-4-1-5-11-24/h1-15,27-30,32H,16-23H2/t27-,28+,29+,30-,31?/m0/s1
InChIKeyKRQKGFXMYJBENW-JCCOTPMJSA-N
XLogP5.03
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2R,3S,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 16688925
benzene;3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 171558653
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(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
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
[(2S,3R,4S,5R,6R)-2-ethoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 15756018
(2S,3R,4S,5R,6R)-2-[(2E)-2-hydrazinylideneethyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101123709

Frequently Asked Questions

What is the IUPAC name of [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol?
The IUPAC name of [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol (CID 135033374) is [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol.
What is the SMILES notation for [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol?
The canonical SMILES for [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol is OC[C@@H]1CCC2(C[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)O1.
What is the InChIKey of [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol?
The InChIKey is KRQKGFXMYJBENW-JCCOTPMJSA-N. The full InChI is InChI=1S/C31H36O6/c32-19-27-16-17-31(36-27)18-28(34-21-25-12-6-2-7-13-25)30(35-22-26-14-8-3-9-15-26)29(37-31)23-33-20-24-10-4-1-5-11-24/h1-15,27-30,32H,16-23H2/t27-,28+,29+,30-,31?/m0/s1.
What are the key properties of [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol?
[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol has a molecular weight of 504.62 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol is sourced from PubChem (CID 135033374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).