(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol

C21H26O4 — CID 46918773

IUPAC(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@H]([C@H](O)c2ccccc2)[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C21H26O4/c1-21(2)24-18(13-14-23-15-16-9-5-3-6-10-16)20(25-21)19(22)17-11-7-4-8-12-17/h3-12,18-20,22H,13-15H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyUCDHYYIANKQWNS-ZCNNSNEGSA-N
MW342.44 g/mol
LogP3.85
Rot. Bonds7

About (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol

(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol (PubChem CID 46918773) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
PubChem CID46918773
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
SMILESCC1(C)O[C@H]([C@H](O)c2ccccc2)[C@H](CCOCc2ccccc2)O1
InChIInChI=1S/C21H26O4/c1-21(2)24-18(13-14-23-15-16-9-5-3-6-10-16)20(25-21)19(22)17-11-7-4-8-12-17/h3-12,18-20,22H,13-15H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyUCDHYYIANKQWNS-ZCNNSNEGSA-N
XLogP3.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
(R)-phenyl-[(2S,3R)-3-(2-phenylmethoxyethyl)oxiran-2-yl]methanol
CID 102281687
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
CID 10384885
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
(S)-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101493912
(1R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 15358783
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propane-1,2-diol
CID 10496214
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
CID 102077008
(1S)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]but-3-yn-1-ol
CID 10946196

Frequently Asked Questions

What is the IUPAC name of (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol?
The IUPAC name of (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol (CID 46918773) is (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol?
The canonical SMILES for (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol is CC1(C)O[C@H]([C@H](O)c2ccccc2)[C@H](CCOCc2ccccc2)O1.
What is the InChIKey of (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol?
The InChIKey is UCDHYYIANKQWNS-ZCNNSNEGSA-N. The full InChI is InChI=1S/C21H26O4/c1-21(2)24-18(13-14-23-15-16-9-5-3-6-10-16)20(25-21)19(22)17-11-7-4-8-12-17/h3-12,18-20,22H,13-15H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol?
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol has a molecular weight of 342.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol is sourced from PubChem (CID 46918773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).