(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol

C18H28O5 — CID 11174734

IUPAC(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
SMILESCOc1ccc(C2OC[C@@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)CO)O2)cc1
InChIInChI=1S/C18H28O5/c1-11(9-19)16(20)13(3)17-12(2)10-22-18(23-17)14-5-7-15(21-4)8-6-14/h5-8,11-13,16-20H,9-10H2,1-4H3/t11-,12-,13+,16-,17-,18?/m1/s1
InChIKeyXKDLCBPJGLDOEX-NSWLBBICSA-N
MW324.42 g/mol
LogP2.37
Rot. Bonds6

About (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol

(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol (PubChem CID 11174734) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
PubChem CID11174734
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
SMILESCOc1ccc(C2OC[C@@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)CO)O2)cc1
InChIInChI=1S/C18H28O5/c1-11(9-19)16(20)13(3)17-12(2)10-22-18(23-17)14-5-7-15(21-4)8-6-14/h5-8,11-13,16-20H,9-10H2,1-4H3/t11-,12-,13+,16-,17-,18?/m1/s1
InChIKeyXKDLCBPJGLDOEX-NSWLBBICSA-N
XLogP2.37
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The IUPAC name of (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol (CID 11174734) is (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol is COc1ccc(C2OC[C@@H](C)[C@H]([C@@H](C)[C@H](O)[C@H](C)CO)O2)cc1.
What is the InChIKey of (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
The InChIKey is XKDLCBPJGLDOEX-NSWLBBICSA-N. The full InChI is InChI=1S/C18H28O5/c1-11(9-19)16(20)13(3)17-12(2)10-22-18(23-17)14-5-7-15(21-4)8-6-14/h5-8,11-13,16-20H,9-10H2,1-4H3/t11-,12-,13+,16-,17-,18?/m1/s1.
What are the key properties of (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol?
(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol has a molecular weight of 324.42 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol is sourced from PubChem (CID 11174734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).