[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate

C15H22O5S — CID 23808057

IUPAC[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@H](CCOC(=O)CS)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C15H22O5S/c1-11(6-8-20-14(17)10-21)15(18)12-2-4-13(5-3-12)19-9-7-16/h2-5,11,15-16,18,21H,6-10H2,1H3/t11-,15-/m1/s1
InChIKeyWMZOMWFAPRSUOF-IAQYHMDHSA-N
MW314.40 g/mol
LogP1.59
Rot. Bonds9

About [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate

[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate (PubChem CID 23808057) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
PubChem CID23808057
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
SMILESC[C@H](CCOC(=O)CS)[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C15H22O5S/c1-11(6-8-20-14(17)10-21)15(18)12-2-4-13(5-3-12)19-9-7-16/h2-5,11,15-16,18,21H,6-10H2,1H3/t11-,15-/m1/s1
InChIKeyWMZOMWFAPRSUOF-IAQYHMDHSA-N
XLogP1.59
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-4-hydroxy-4-[3-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate
CID 23749966
[(3R,4R)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23750212
[(3S,4S)-4-[4-(2-hydroxyethoxy)phenyl]-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23836901
ethyl (2E,4E,8R,9S)-9-hydroxy-9-[4-(2-hydroxyethoxy)phenyl]-3,8-dimethylnona-2,4-dienoate
CID 23760348
prop-2-enyl (E,5R,6R)-6-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-5-methylhex-2-enoate
CID 23846718
2-[4-[1-[4-(2-hydroxyethoxy)phenyl]ethyl]phenoxy]ethanol
CID 20544404
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
1-(4-butoxyphenyl)-2-methylbutan-1-ol
CID 105116550
2-[4-(1-aminopropan-2-yl)phenoxy]ethanol
CID 117285604
(1S,2S)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]butane-1,4-diol
CID 23976788
(E,4R,5R)-N,5-dihydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2,3,4-trimethylpent-2-enamide
CID 23874742
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874667

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The IUPAC name of [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate (CID 23808057) is [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate.
What is the SMILES notation for [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The canonical SMILES for [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate is C[C@H](CCOC(=O)CS)[C@@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
The InChIKey is WMZOMWFAPRSUOF-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(6-8-20-14(17)10-21)15(18)12-2-4-13(5-3-12)19-9-7-16/h2-5,11,15-16,18,21H,6-10H2,1H3/t11-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate?
[(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate has a molecular weight of 314.40 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-4-[4-(2-hydroxyethoxy)phenyl]-3-methylbutyl] 2-sulfanylacetate is sourced from PubChem (CID 23808057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).