(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol

C15H22O4 — CID 11054609

IUPAC(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCOc1ccc(C2OC[C@H](C)[C@H]([C@@H](C)CO)O2)cc1
InChIInChI=1S/C15H22O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-7,10-11,14-16H,8-9H2,1-3H3/t10-,11-,14-,15?/m0/s1
InChIKeyMLMQKEIAAYXNIQ-BQQCMZQISA-N
MW266.34 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol

(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol (PubChem CID 11054609) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
PubChem CID11054609
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
SMILESCOc1ccc(C2OC[C@H](C)[C@H]([C@@H](C)CO)O2)cc1
InChIInChI=1S/C15H22O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-7,10-11,14-16H,8-9H2,1-3H3/t10-,11-,14-,15?/m0/s1
InChIKeyMLMQKEIAAYXNIQ-BQQCMZQISA-N
XLogP2.37
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 129384933
(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 11174734
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
(E,4R)-4-[(2R,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-2-en-1-ol
CID 10661314
(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
CID 10662734
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093
(2S,4S,5S)-4-[(2S,4R)-3-methoxy-4-[(2R,4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentan-2-yl]-2-(4-methoxyphenyl)-5-methyl-1,3-dioxane
CID 11733998
(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
CID 87897708
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-4-enyl] methanesulfonate
CID 11257223
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol?
The IUPAC name of (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol (CID 11054609) is (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol is COc1ccc(C2OC[C@H](C)[C@H]([C@@H](C)CO)O2)cc1.
What is the InChIKey of (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol?
The InChIKey is MLMQKEIAAYXNIQ-BQQCMZQISA-N. The full InChI is InChI=1S/C15H22O4/c1-10(8-16)14-11(2)9-18-15(19-14)12-4-6-13(17-3)7-5-12/h4-7,10-11,14-16H,8-9H2,1-3H3/t10-,11-,14-,15?/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol?
(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol is sourced from PubChem (CID 11054609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).