3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol

C18H28O5 — CID 10496214

IUPAC3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
SMILESCC1(C)O[C@H](CC(O)CO)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C18H28O5/c1-18(2)22-16(11-17(23-18)10-15(20)12-19)8-9-21-13-14-6-4-3-5-7-14/h3-7,15-17,19-20H,8-13H2,1-2H3/t15?,16-,17+/m0/s1
InChIKeyZEVMQFCAOPDGFV-LRUHZDSUSA-N
MW324.42 g/mol
LogP2.25
Rot. Bonds8

About 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol

3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol (PubChem CID 10496214) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
PubChem CID10496214
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
SMILESCC1(C)O[C@H](CC(O)CO)C[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C18H28O5/c1-18(2)22-16(11-17(23-18)10-15(20)12-19)8-9-21-13-14-6-4-3-5-7-14/h3-7,15-17,19-20H,8-13H2,1-2H3/t15?,16-,17+/m0/s1
InChIKeyZEVMQFCAOPDGFV-LRUHZDSUSA-N
XLogP2.25
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol with MolForge

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Related Compounds

2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(3S)-4-[(4S,6S)-6-[[(4S,6R)-6-[(2R)-4-hydroxy-2-(phenylmethoxymethoxy)butyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butan-1-ol
CID 11585531
[(3S)-4-[(4S,6S)-6-[[(4S,6R)-2,2-dimethyl-6-[(2R,4S,6R)-4,6,7-trihydroxy-2-(phenylmethoxymethoxy)heptyl]-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-(phenylmethoxymethoxy)butyl] acetate
CID 11707608
tert-butyl-[2-[(4S,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethoxy]-diphenylsilane
CID 11214535
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
N-[2-[(4R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]ethylidene]hydroxylamine
CID 134970408
(6S)-2,2-dimethyl-6-(3-phenylmethoxypropyl)-1,3-dioxane-4-carbonitrile
CID 11460449
(E)-3-[(4R,6R)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]prop-2-en-1-ol
CID 134972307
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol?
The IUPAC name of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol (CID 10496214) is 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol is CC1(C)O[C@H](CC(O)CO)C[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol?
The InChIKey is ZEVMQFCAOPDGFV-LRUHZDSUSA-N. The full InChI is InChI=1S/C18H28O5/c1-18(2)22-16(11-17(23-18)10-15(20)12-19)8-9-21-13-14-6-4-3-5-7-14/h3-7,15-17,19-20H,8-13H2,1-2H3/t15?,16-,17+/m0/s1.
What are the key properties of 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol?
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol has a molecular weight of 324.42 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol is sourced from PubChem (CID 10496214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).