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

C22H34O3S — CID 10619676

IUPAC(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid
SMILESCC[C@H](O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C22H34O3S/c1-5-19(25-20-13-16(4)11-12-18(20)15(2)3)21(14-22(23)24)26-17-9-7-6-8-10-17/h6-10,15-16,18-21H,5,11-14H2,1-4H3,(H,23,24)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyBQOGXLHCYZANHO-OBJCFNGXSA-N
MW378.58 g/mol
LogP5.88
Rot. Bonds9

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

(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid (PubChem CID 10619676) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid
PubChem CID10619676
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid
SMILESCC[C@H](O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](CC(=O)O)Sc1ccccc1
InChIInChI=1S/C22H34O3S/c1-5-19(25-20-13-16(4)11-12-18(20)15(2)3)21(14-22(23)24)26-17-9-7-6-8-10-17/h6-10,15-16,18-21H,5,11-14H2,1-4H3,(H,23,24)/t16-,18+,19+,20-,21-/m1/s1
InChIKeyBQOGXLHCYZANHO-OBJCFNGXSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(Z)-7-[3-(phenylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 44387118
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
NO Data IN this field
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Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
Ethyl 8-acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoate
CID 22759229
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
(Phenylthio)acetic acid, 2-ethylcyclohexyl ester
CID 533053
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
(3R,3aR,6R,7aS)-6-methyl-3-(phenylsulfanylmethyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 11565318
(3aR,7aS)-3-(phenylsulfanylmethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 12209244
Methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
CID 134872651
(3S,4R,5S)-4-(hydroxymethyl)-5-[(5R)-2-methyl-5-prop-1-en-2-ylcyclopenten-1-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 139190889

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid?
The IUPAC name of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid (CID 10619676) is (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid.
What is the SMILES notation for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid?
The canonical SMILES for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid is CC[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)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid?
The InChIKey is BQOGXLHCYZANHO-OBJCFNGXSA-N. The full InChI is InChI=1S/C22H34O3S/c1-5-19(25-20-13-16(4)11-12-18(20)15(2)3)21(14-22(23)24)26-17-9-7-6-8-10-17/h6-10,15-16,18-21H,5,11-14H2,1-4H3,(H,23,24)/t16-,18+,19+,20-,21-/m1/s1.
What are the key properties of (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid?
(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid has a molecular weight of 378.58 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid is sourced from PubChem (CID 10619676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).