(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one

C25H39NO5S — CID 10766608

IUPAC(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one
SMILESCC[C@@H](C(=O)N1C(=S)OC[C@@H]1C(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H39NO5S/c1-7-21(24(28)26-22(16(2)3)15-31-25(26)32)23(27)18(5)12-17(4)13-30-14-19-8-10-20(29-6)11-9-19/h8-11,16-18,21-23,27H,7,12-15H2,1-6H3/t17-,18+,21-,22-,23+/m1/s1
InChIKeyTVNWWQUAHUHZOE-DDFUWSPLSA-N
MW465.66 g/mol
LogP4.43
Rot. Bonds12

About (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one

(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one (PubChem CID 10766608) has the molecular formula C25H39NO5S and a molecular weight of 465.66 g/mol. Its IUPAC name is (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one
PubChem CID10766608
Molecular FormulaC25H39NO5S
Molecular Weight465.66 g/mol
Exact Mass465.25
IUPAC Name(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one
SMILESCC[C@@H](C(=O)N1C(=S)OC[C@@H]1C(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccc(OC)cc1
InChIInChI=1S/C25H39NO5S/c1-7-21(24(28)26-22(16(2)3)15-31-25(26)32)23(27)18(5)12-17(4)13-30-14-19-8-10-20(29-6)11-9-19/h8-11,16-18,21-23,27H,7,12-15H2,1-6H3/t17-,18+,21-,22-,23+/m1/s1
InChIKeyTVNWWQUAHUHZOE-DDFUWSPLSA-N
XLogP4.43
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(4S)-3-[(2S,3S)-3-hydroxy-6-[(4-methoxyphenyl)methoxy]-5-methyl-2-phenylmethoxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102498018
(4S)-3-[4-[(4-methoxyphenyl)methoxy]butanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14176356
(4S)-3-[(2S)-2-[(S)-hydroxy-[(2R,3R)-3-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-methyloxiran-2-yl]methyl]but-3-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11155436
[(2R,3R,4R,5R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-yl] propanoate
CID 71726345
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-one
CID 58822506
(5R)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-1-yn-3-ol
CID 46896141
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333
(6R)-2-hydroxy-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2H-pyran-5-one
CID 71524434
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
(5S,6S)-5-hydroxy-7-[(4-methoxyphenyl)methoxy]-2,6-dimethylheptan-3-one
CID 101412601

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one?
The IUPAC name of (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one (CID 10766608) is (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one.
What is the SMILES notation for (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one?
The canonical SMILES for (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one is CC[C@@H](C(=O)N1C(=S)OC[C@@H]1C(C)C)[C@@H](O)[C@@H](C)C[C@@H](C)COCc1ccc(OC)cc1.
What is the InChIKey of (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one?
The InChIKey is TVNWWQUAHUHZOE-DDFUWSPLSA-N. The full InChI is InChI=1S/C25H39NO5S/c1-7-21(24(28)26-22(16(2)3)15-31-25(26)32)23(27)18(5)12-17(4)13-30-14-19-8-10-20(29-6)11-9-19/h8-11,16-18,21-23,27H,7,12-15H2,1-6H3/t17-,18+,21-,22-,23+/m1/s1.
What are the key properties of (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one?
(2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one has a molecular weight of 465.66 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6R)-2-ethyl-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]heptan-1-one is sourced from PubChem (CID 10766608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).