(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane

C31H34O6 — CID 10577393

IUPAC(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
SMILESc1ccc(COC[C@H]2O[C@H]3C[C@H]4O[C@H]4CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C31H34O6/c1-4-10-22(11-5-1)17-32-20-28-30(33-18-23-12-6-2-7-13-23)31(34-19-24-14-8-3-9-15-24)29-26(37-28)16-25-27(36-25)21-35-29/h1-15,25-31H,16-21H2/t25-,26+,27+,28-,29+,30-,31-/m1/s1
InChIKeyIYCYUMSUHSSLKU-WBLTUXLRSA-N
MW502.61 g/mol
LogP4.70
Rot. Bonds10

About (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane

(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane (PubChem CID 10577393) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane.

Molecular Properties

Compound Name(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
PubChem CID10577393
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
SMILESc1ccc(COC[C@H]2O[C@H]3C[C@H]4O[C@H]4CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C31H34O6/c1-4-10-22(11-5-1)17-32-20-28-30(33-18-23-12-6-2-7-13-23)31(34-19-24-14-8-3-9-15-24)29-26(37-28)16-25-27(36-25)21-35-29/h1-15,25-31H,16-21H2/t25-,26+,27+,28-,29+,30-,31-/m1/s1
InChIKeyIYCYUMSUHSSLKU-WBLTUXLRSA-N
XLogP4.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane with MolForge

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Related Compounds

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CID 15318553
(3R,3aR,5R,6R,7R,7aS)-3-benzyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran
CID 139265887
(2R,3R,4S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxolane
CID 122363520
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 166975544
(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
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane?
The IUPAC name of (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) is (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane.
What is the SMILES notation for (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane?
The canonical SMILES for (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane is c1ccc(COC[C@H]2O[C@H]3C[C@H]4O[C@H]4CO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane?
The InChIKey is IYCYUMSUHSSLKU-WBLTUXLRSA-N. The full InChI is InChI=1S/C31H34O6/c1-4-10-22(11-5-1)17-32-20-28-30(33-18-23-12-6-2-7-13-23)31(34-19-24-14-8-3-9-15-24)29-26(37-28)16-25-27(36-25)21-35-29/h1-15,25-31H,16-21H2/t25-,26+,27+,28-,29+,30-,31-/m1/s1.
What are the key properties of (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane?
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane has a molecular weight of 502.61 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane is sourced from PubChem (CID 10577393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).