(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one

C25H32O5 — CID 102421583

IUPAC(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one
SMILESCOc1ccc([C@H]2OC[C@@H](C)[C@@H]([C@@H](C)C(=O)C[C@@H](O)CCc3ccccc3)O2)cc1
InChIInChI=1S/C25H32O5/c1-17-16-29-25(20-10-13-22(28-3)14-11-20)30-24(17)18(2)23(27)15-21(26)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,17-18,21,24-26H,9,12,15-16H2,1-3H3/t17-,18+,21+,24+,25+/m1/s1
InChIKeyBQMOEXLSVJBVTG-DKHFQKGXSA-N
MW412.53 g/mol
LogP4.33
Rot. Bonds9

About (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one

(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one (PubChem CID 102421583) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one.

Molecular Properties

Compound Name(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one
PubChem CID102421583
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one
SMILESCOc1ccc([C@H]2OC[C@@H](C)[C@@H]([C@@H](C)C(=O)C[C@@H](O)CCc3ccccc3)O2)cc1
InChIInChI=1S/C25H32O5/c1-17-16-29-25(20-10-13-22(28-3)14-11-20)30-24(17)18(2)23(27)15-21(26)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,17-18,21,24-26H,9,12,15-16H2,1-3H3/t17-,18+,21+,24+,25+/m1/s1
InChIKeyBQMOEXLSVJBVTG-DKHFQKGXSA-N
XLogP4.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 11054609
(2S)-2-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propan-1-ol
CID 129384933
(3S,4R)-4-[(2R,4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pentane-1,3-diol
CID 10662734
(2R,3R,4S)-4-[(4R,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 11174734
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093
(2R)-2-[(4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propanal
CID 87897708
(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
(E,4R)-4-[(2R,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]pent-2-en-1-ol
CID 10661314
(4S,5S)-2-(4-methoxyphenyl)-5-methyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
CID 89375604
(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
5-(1-hydroxy-3-phenylpropyl)-3,4-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 69170299
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one?
The IUPAC name of (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one (CID 102421583) is (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one.
What is the SMILES notation for (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one?
The canonical SMILES for (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one is COc1ccc([C@H]2OC[C@@H](C)[C@@H]([C@@H](C)C(=O)C[C@@H](O)CCc3ccccc3)O2)cc1.
What is the InChIKey of (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one?
The InChIKey is BQMOEXLSVJBVTG-DKHFQKGXSA-N. The full InChI is InChI=1S/C25H32O5/c1-17-16-29-25(20-10-13-22(28-3)14-11-20)30-24(17)18(2)23(27)15-21(26)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,17-18,21,24-26H,9,12,15-16H2,1-3H3/t17-,18+,21+,24+,25+/m1/s1.
What are the key properties of (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one?
(2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one has a molecular weight of 412.53 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-hydroxy-2-[(2S,4S,5R)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-7-phenylheptan-3-one is sourced from PubChem (CID 102421583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).