(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol

C25H32O8 — CID 11015987

IUPAC(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
SMILESCOc1ccc([C@@H]2OCC[C@H]([C@H](O)C[C@H](O)[C@@H]3CCO[C@H](c4ccc(OC)cc4)O3)O2)cc1
InChIInChI=1S/C25H32O8/c1-28-18-7-3-16(4-8-18)24-30-13-11-22(32-24)20(26)15-21(27)23-12-14-31-25(33-23)17-5-9-19(29-2)10-6-17/h3-10,20-27H,11-15H2,1-2H3/t20-,21+,22-,23+,24-,25+
InChIKeyUTPLHRZUFFGPSM-ZWZZYCPGSA-N
MW460.52 g/mol
LogP3.12
Rot. Bonds8

About (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol

(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol (PubChem CID 11015987) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
PubChem CID11015987
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
SMILESCOc1ccc([C@@H]2OCC[C@H]([C@H](O)C[C@H](O)[C@@H]3CCO[C@H](c4ccc(OC)cc4)O3)O2)cc1
InChIInChI=1S/C25H32O8/c1-28-18-7-3-16(4-8-18)24-30-13-11-22(32-24)20(26)15-21(27)23-12-14-31-25(33-23)17-5-9-19(29-2)10-6-17/h3-10,20-27H,11-15H2,1-2H3/t20-,21+,22-,23+,24-,25+
InChIKeyUTPLHRZUFFGPSM-ZWZZYCPGSA-N
XLogP3.12
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol?
The IUPAC name of (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol (CID 11015987) is (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol.
What is the SMILES notation for (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol?
The canonical SMILES for (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol is COc1ccc([C@@H]2OCC[C@H]([C@H](O)C[C@H](O)[C@@H]3CCO[C@H](c4ccc(OC)cc4)O3)O2)cc1.
What is the InChIKey of (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol?
The InChIKey is UTPLHRZUFFGPSM-ZWZZYCPGSA-N. The full InChI is InChI=1S/C25H32O8/c1-28-18-7-3-16(4-8-18)24-30-13-11-22(32-24)20(26)15-21(27)23-12-14-31-25(33-23)17-5-9-19(29-2)10-6-17/h3-10,20-27H,11-15H2,1-2H3/t20-,21+,22-,23+,24-,25+.
What are the key properties of (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol?
(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol has a molecular weight of 460.52 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol is sourced from PubChem (CID 11015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).