(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol

C29H32O7 — CID 15484325

IUPAC(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
SMILESO[C@H]1[C@H]2OC[C@@H](O)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O7/c30-24-19-35-28-25(31)27(34-18-23-14-8-3-9-15-23)29(36-28,20-32-16-21-10-4-1-5-11-21)26(24)33-17-22-12-6-2-7-13-22/h1-15,24-28,30-31H,16-20H2/t24-,25-,26+,27-,28+,29-/m1/s1
InChIKeySRGKOUYLOKUKEC-WINAUWCFSA-N
MW492.57 g/mol
LogP3.22
Rot. Bonds10

About (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol

(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol (PubChem CID 15484325) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol.

Molecular Properties

Compound Name(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
PubChem CID15484325
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Name(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
SMILESO[C@H]1[C@H]2OC[C@@H](O)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(O2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O7/c30-24-19-35-28-25(31)27(34-18-23-14-8-3-9-15-23)29(36-28,20-32-16-21-10-4-1-5-11-21)26(24)33-17-22-12-6-2-7-13-22/h1-15,24-28,30-31H,16-20H2/t24-,25-,26+,27-,28+,29-/m1/s1
InChIKeySRGKOUYLOKUKEC-WINAUWCFSA-N
XLogP3.22
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol with MolForge

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Related Compounds

2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(1R,4R,5R,6S,7R)-6,7-bis(phenylmethoxy)-2,8-dioxabicyclo[3.2.1]octan-4-ol
CID 10947855
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 14427833
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
[(1R,3R,4R,5R,6R,7R)-7-acetyloxy-4,6-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-3-yl]methyl acetate
CID 102507208
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol?
The IUPAC name of (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol (CID 15484325) is (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol.
What is the SMILES notation for (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol?
The canonical SMILES for (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol is O[C@H]1[C@H]2OC[C@@H](O)[C@H](OCc3ccccc3)[C@@](COCc3ccccc3)(O2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol?
The InChIKey is SRGKOUYLOKUKEC-WINAUWCFSA-N. The full InChI is InChI=1S/C29H32O7/c30-24-19-35-28-25(31)27(34-18-23-14-8-3-9-15-23)29(36-28,20-32-16-21-10-4-1-5-11-21)26(24)33-17-22-12-6-2-7-13-22/h1-15,24-28,30-31H,16-20H2/t24-,25-,26+,27-,28+,29-/m1/s1.
What are the key properties of (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol?
(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol has a molecular weight of 492.57 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol is sourced from PubChem (CID 15484325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).