(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol

C18H28O5 — CID 11759144

IUPAC(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
SMILESCOc1ccc(CO[C@@H](CCO)C[C@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C18H28O5/c1-13-17(23-18(2,3)22-13)11-16(9-10-19)21-12-14-5-7-15(20-4)8-6-14/h5-8,13,16-17,19H,9-12H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyNCDSLCXQMSXVLO-XOKHGSTOSA-N
MW324.42 g/mol
LogP2.89
Rot. Bonds8

About (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol

(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol (PubChem CID 11759144) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
PubChem CID11759144
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
SMILESCOc1ccc(CO[C@@H](CCO)C[C@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C18H28O5/c1-13-17(23-18(2,3)22-13)11-16(9-10-19)21-12-14-5-7-15(20-4)8-6-14/h5-8,13,16-17,19H,9-12H2,1-4H3/t13-,16+,17-/m1/s1
InChIKeyNCDSLCXQMSXVLO-XOKHGSTOSA-N
XLogP2.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 11003716
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
[(2R)-4-hydroxy-2-[(4-methoxyphenyl)methoxy]butyl] acetate
CID 11448551
4-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 72970803
2-[(4-methoxyphenyl)methoxy]butan-1-ol
CID 146450943
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(2R)-2-[(4-methoxyphenyl)methoxy]pent-4-en-1-ol
CID 11673005
[(2R,3R)-3-[(2R)-2-[(4-methoxyphenyl)methoxy]propyl]oxiran-2-yl]methanol
CID 24756271
[(2S,3S)-2-butyl-3-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 102154352
1-(4-methoxyphenyl)-7-[(4S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]hept-3-yne-1,5-diol
CID 22986698
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol?
The IUPAC name of (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol (CID 11759144) is (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol.
What is the SMILES notation for (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol?
The canonical SMILES for (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol is COc1ccc(CO[C@@H](CCO)C[C@H]2OC(C)(C)O[C@@H]2C)cc1.
What is the InChIKey of (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol?
The InChIKey is NCDSLCXQMSXVLO-XOKHGSTOSA-N. The full InChI is InChI=1S/C18H28O5/c1-13-17(23-18(2,3)22-13)11-16(9-10-19)21-12-14-5-7-15(20-4)8-6-14/h5-8,13,16-17,19H,9-12H2,1-4H3/t13-,16+,17-/m1/s1.
What are the key properties of (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol?
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol has a molecular weight of 324.42 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol is sourced from PubChem (CID 11759144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).