(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane

C29H32O5 — CID 163488560

IUPAC(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5/c1-22-26(31-18-24-13-7-3-8-14-24)27(32-19-25-15-9-4-10-16-25)29(21-33-28(22)34-29)20-30-17-23-11-5-2-6-12-23/h2-16,22,26-28H,17-21H2,1H3/t22-,26-,27-,28+,29+/m1/s1
InChIKeyCKQGSVWYPBPRIU-CERLBWDESA-N
MW460.57 g/mol
LogP5.14
Rot. Bonds10

About (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane

(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 163488560) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID163488560
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Name(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H32O5/c1-22-26(31-18-24-13-7-3-8-14-24)27(32-19-25-15-9-4-10-16-25)29(21-33-28(22)34-29)20-30-17-23-11-5-2-6-12-23/h2-16,22,26-28H,17-21H2,1H3/t22-,26-,27-,28+,29+/m1/s1
InChIKeyCKQGSVWYPBPRIU-CERLBWDESA-N
XLogP5.14
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
[(1S,2S,3S,4S)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]methanol
CID 174043893
1-(iodomethyl)-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 175814044
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(1S,4R,5S,6R,7R,8R)-5,7-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,9-dioxabicyclo[4.2.1]nonane-4,8-diol
CID 15484325
(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 70790142
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
CID 11958276

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane (CID 163488560) is (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is C[C@H]1[C@H]2OC[C@](COCc3ccccc3)(O2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is CKQGSVWYPBPRIU-CERLBWDESA-N. The full InChI is InChI=1S/C29H32O5/c1-22-26(31-18-24-13-7-3-8-14-24)27(32-19-25-15-9-4-10-16-25)29(21-33-28(22)34-29)20-30-17-23-11-5-2-6-12-23/h2-16,22,26-28H,17-21H2,1H3/t22-,26-,27-,28+,29+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane?
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 460.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 163488560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).