ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate

C25H30O6 — CID 23238749

IUPACethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12[C@@H](OC)O[C@H](C)[C@@H](O[C@@H]1c1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-4-28-20(26)15-25-22(19-13-9-6-10-14-19)31-21(17(2)30-24(25)27-3)23(25)29-16-18-11-7-5-8-12-18/h5-14,17,21-24H,4,15-16H2,1-3H3/t17-,21-,22-,23-,24+,25-/m1/s1
InChIKeyYRFAXWGRBUWFBR-XRNJRMMUSA-N
MW426.51 g/mol
LogP4.04
Rot. Bonds8

About ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate

ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate (PubChem CID 23238749) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate
PubChem CID23238749
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Nameethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate
SMILESCCOC(=O)C[C@@]12[C@@H](OC)O[C@H](C)[C@@H](O[C@@H]1c1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-4-28-20(26)15-25-22(19-13-9-6-10-14-19)31-21(17(2)30-24(25)27-3)23(25)29-16-18-11-7-5-8-12-18/h5-14,17,21-24H,4,15-16H2,1-3H3/t17-,21-,22-,23-,24+,25-/m1/s1
InChIKeyYRFAXWGRBUWFBR-XRNJRMMUSA-N
XLogP4.04
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate (CID 23238749) is ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate is CCOC(=O)C[C@@]12[C@@H](OC)O[C@H](C)[C@@H](O[C@@H]1c1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate?
The InChIKey is YRFAXWGRBUWFBR-XRNJRMMUSA-N. The full InChI is InChI=1S/C25H30O6/c1-4-28-20(26)15-25-22(19-13-9-6-10-14-19)31-21(17(2)30-24(25)27-3)23(25)29-16-18-11-7-5-8-12-18/h5-14,17,21-24H,4,15-16H2,1-3H3/t17-,21-,22-,23-,24+,25-/m1/s1.
What are the key properties of ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate?
ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate has a molecular weight of 426.51 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2S,4R,5R,7R,8S)-2-methoxy-4-methyl-7-phenyl-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-1-yl]acetate is sourced from PubChem (CID 23238749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).