(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol

C18H28O5 — CID 135013606

IUPAC(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
SMILESCC(C)(C)O[C@@H]([C@H](O)[C@@H](O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H28O5/c1-17(2,3)23-16(13-11-21-18(4,5)22-13)15(20)14(19)12-9-7-6-8-10-12/h6-10,13-16,19-20H,11H2,1-5H3/t13-,14+,15-,16-/m1/s1
InChIKeyBKFPXLCNNUZGSB-QKPAOTATSA-N
MW324.42 g/mol
LogP2.42
Rot. Bonds5

About (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol

(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol (PubChem CID 135013606) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
PubChem CID135013606
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol
SMILESCC(C)(C)O[C@@H]([C@H](O)[C@@H](O)c1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H28O5/c1-17(2,3)23-16(13-11-21-18(4,5)22-13)15(20)14(19)12-9-7-6-8-10-12/h6-10,13-16,19-20H,11H2,1-5H3/t13-,14+,15-,16-/m1/s1
InChIKeyBKFPXLCNNUZGSB-QKPAOTATSA-N
XLogP2.42
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol with MolForge

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Related Compounds

(1S,2S)-2-[[2-[[(1S,2S)-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]methyl]phenyl]methoxy]-1,2-bis[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102376072
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 10029720
(4S)-4-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-ol
CID 132850699
(2S,3S)-2-amino-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-N-methylpropanamide
CID 134544727
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-N-(1-phenylethyl)ethanamine
CID 72529243
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
4-benzhydryloxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitrobutan-1-ol
CID 10993079
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
tert-butyl N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
CID 11783860

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol (CID 135013606) is (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol is CC(C)(C)O[C@@H]([C@H](O)[C@@H](O)c1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol?
The InChIKey is BKFPXLCNNUZGSB-QKPAOTATSA-N. The full InChI is InChI=1S/C18H28O5/c1-17(2,3)23-16(13-11-21-18(4,5)22-13)15(20)14(19)12-9-7-6-8-10-12/h6-10,13-16,19-20H,11H2,1-5H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol?
(1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol has a molecular weight of 324.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxy]-1-phenylpropane-1,2-diol is sourced from PubChem (CID 135013606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).