(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid

C25H38O6S — CID 10671904

IUPAC(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid
SMILESCCOC(=O)C(OC)[C@H](O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C25H38O6S/c1-6-30-25(28)24(29-5)23(31-20-14-17(4)12-13-19(20)16(2)3)21(15-22(26)27)32-18-10-8-7-9-11-18/h7-11,16-17,19-21,23-24H,6,12-15H2,1-5H3,(H,26,27)/t17-,19+,20-,21-,23-,24?/m1/s1
InChIKeyJMZSGQJTCLJWPK-ZYZVXXTKSA-N
MW466.64 g/mol
LogP5.05
Rot. Bonds12

About (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid

(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid (PubChem CID 10671904) has the molecular formula C25H38O6S and a molecular weight of 466.64 g/mol. Its IUPAC name is (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid
PubChem CID10671904
Molecular FormulaC25H38O6S
Molecular Weight466.64 g/mol
Exact Mass466.24
IUPAC Name(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid
SMILESCCOC(=O)C(OC)[C@H](O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C25H38O6S/c1-6-30-25(28)24(29-5)23(31-20-14-17(4)12-13-19(20)16(2)3)21(15-22(26)27)32-18-10-8-7-9-11-18/h7-11,16-17,19-21,23-24H,6,12-15H2,1-5H3,(H,26,27)/t17-,19+,20-,21-,23-,24?/m1/s1
InChIKeyJMZSGQJTCLJWPK-ZYZVXXTKSA-N
XLogP5.05
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2R,3R)-2-[(R)-cyclohexyl(phenylsulfanyl)methoxy]-3-hydroxybutanedioate
CID 134937834
(1S,2R,5Z,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 90661039
(1S,2R,5E,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 5469629
(3R,3aR,6S,7aR)-6-hydroxy-6-methyl-3-(phenylsulfanylmethyl)-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2,5-dione
CID 101104996
methyl 4-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 58435423
methyl (3R,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 59621090
methyl (3S,4S)-3,5-dihydroxy-4-methyl-6-phenylsulfanyloxane-2-carboxylate
CID 70821566
Methyl 6-(4-methylphenyl)sulfanyl-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
CID 118797335
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 130186839
2-Ethyl-6-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-phenylsulfanyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 142660674
(1S,2R,10R,11S,12R,16S)-2-hydroxy-2,6,10-trimethyl-15-(phenylsulfanylmethyl)-13,18-dioxatricyclo[9.6.1.012,16]octadec-5-en-14-one
CID 391566

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid?
The IUPAC name of (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid (CID 10671904) is (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid.
What is the SMILES notation for (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid?
The canonical SMILES for (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid is CCOC(=O)C(OC)[C@H](O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC(=O)O)Sc1ccccc1.
What is the InChIKey of (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid?
The InChIKey is JMZSGQJTCLJWPK-ZYZVXXTKSA-N. The full InChI is InChI=1S/C25H38O6S/c1-6-30-25(28)24(29-5)23(31-20-14-17(4)12-13-19(20)16(2)3)21(15-22(26)27)32-18-10-8-7-9-11-18/h7-11,16-17,19-21,23-24H,6,12-15H2,1-5H3,(H,26,27)/t17-,19+,20-,21-,23-,24?/m1/s1.
What are the key properties of (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid?
(3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid has a molecular weight of 466.64 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-ethoxy-5-methoxy-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-6-oxo-3-phenylsulfanylhexanoic acid is sourced from PubChem (CID 10671904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).