(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol

C40H48O12 — CID 11802974

IUPAC(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
SMILESCOc1cc([C@@H]2OC(C)(C)OC[C@H]2Oc2ccc([C@H](O)[C@@H](CO)Oc3ccc(C(O)CCO)cc3OC)cc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C40H48O12/c1-40(2)49-24-37(39(52-40)28-13-14-30(33(21-28)45-3)48-23-25-9-7-6-8-10-25)51-32-16-12-27(20-35(32)47-5)38(44)36(22-42)50-31-15-11-26(19-34(31)46-4)29(43)17-18-41/h6-16,19-21,29,36-39,41-44H,17-18,22-24H2,1-5H3/t29?,36-,37-,38+,39+/m1/s1
InChIKeyAFNDTWUBMODCPD-FIHUCXDFSA-N
MW720.81 g/mol
LogP5.45
Rot. Bonds17

About (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol

(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol (PubChem CID 11802974) has the molecular formula C40H48O12 and a molecular weight of 720.81 g/mol. Its IUPAC name is (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
PubChem CID11802974
Molecular FormulaC40H48O12
Molecular Weight720.81 g/mol
Exact Mass720.31
IUPAC Name(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol
SMILESCOc1cc([C@@H]2OC(C)(C)OC[C@H]2Oc2ccc([C@H](O)[C@@H](CO)Oc3ccc(C(O)CCO)cc3OC)cc2OC)ccc1OCc1ccccc1
InChIInChI=1S/C40H48O12/c1-40(2)49-24-37(39(52-40)28-13-14-30(33(21-28)45-3)48-23-25-9-7-6-8-10-25)51-32-16-12-27(20-35(32)47-5)38(44)36(22-42)50-31-15-11-26(19-34(31)46-4)29(43)17-18-41/h6-16,19-21,29,36-39,41-44H,17-18,22-24H2,1-5H3/t29?,36-,37-,38+,39+/m1/s1
InChIKeyAFNDTWUBMODCPD-FIHUCXDFSA-N
XLogP5.45
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.81
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(4S,5R)-5-(2-methoxyphenoxy)-2,2-dimethyl-1,3-dioxan-4-yl]phenoxy]ethanol
CID 53242826
methyl (2R,3S)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
CID 10748879
methyl (2S,3R)-2-[4-[1,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-methoxyphenoxy]-3-hydroxy-3-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propanoate
CID 10724629
(2R,3R,4S,5S,6R)-2-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10793201
1-(4-methoxy-3-phenylmethoxyphenyl)butan-1-ol
CID 83951248
[(3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2S,3R)-3-hydroxy-2-(2-methoxyphenoxy)-3-(3-methoxy-4-phenylmethoxyphenyl)propoxy]oxan-3-yl] benzoate
CID 10557529
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
3-amino-1-(3-methoxy-4-phenylmethoxyphenyl)propane-1,2-diol
CID 170829202
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
CID 162399327
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol?
The IUPAC name of (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol (CID 11802974) is (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol.
What is the SMILES notation for (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol?
The canonical SMILES for (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol is COc1cc([C@@H]2OC(C)(C)OC[C@H]2Oc2ccc([C@H](O)[C@@H](CO)Oc3ccc(C(O)CCO)cc3OC)cc2OC)ccc1OCc1ccccc1.
What is the InChIKey of (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol?
The InChIKey is AFNDTWUBMODCPD-FIHUCXDFSA-N. The full InChI is InChI=1S/C40H48O12/c1-40(2)49-24-37(39(52-40)28-13-14-30(33(21-28)45-3)48-23-25-9-7-6-8-10-25)51-32-16-12-27(20-35(32)47-5)38(44)36(22-42)50-31-15-11-26(19-34(31)46-4)29(43)17-18-41/h6-16,19-21,29,36-39,41-44H,17-18,22-24H2,1-5H3/t29?,36-,37-,38+,39+/m1/s1.
What are the key properties of (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol?
(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol has a molecular weight of 720.81 g/mol, XLogP of 5.45, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1-[3-methoxy-4-[[(4S,5R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2,2-dimethyl-1,3-dioxan-5-yl]oxy]phenyl]propane-1,3-diol is sourced from PubChem (CID 11802974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).