(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione

C22H26O6S2 — CID 54403918

IUPAC(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione
SMILESCSc1ccc(CC(O)[C@H](O)C(=O)[C@@](O)(SC)C(=O)C(O)Cc2ccccc2)cc1
InChIInChI=1S/C22H26O6S2/c1-29-16-10-8-15(9-11-16)12-17(23)19(25)21(27)22(28,30-2)20(26)18(24)13-14-6-4-3-5-7-14/h3-11,17-19,23-25,28H,12-13H2,1-2H3/t17?,18?,19-,22-/m0/s1
InChIKeyVPIOJHMHTXDQFU-VLMZZQAOSA-N
MW450.58 g/mol
LogP1.47
Rot. Bonds11

About (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione

(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione (PubChem CID 54403918) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione.

Molecular Properties

Compound Name(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione
PubChem CID54403918
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione
SMILESCSc1ccc(CC(O)[C@H](O)C(=O)[C@@](O)(SC)C(=O)C(O)Cc2ccccc2)cc1
InChIInChI=1S/C22H26O6S2/c1-29-16-10-8-15(9-11-16)12-17(23)19(25)21(27)22(28,30-2)20(26)18(24)13-14-6-4-3-5-7-14/h3-11,17-19,23-25,28H,12-13H2,1-2H3/t17?,18?,19-,22-/m0/s1
InChIKeyVPIOJHMHTXDQFU-VLMZZQAOSA-N
XLogP1.47
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione?
The IUPAC name of (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione (CID 54403918) is (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione.
What is the SMILES notation for (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione?
The canonical SMILES for (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione is CSc1ccc(CC(O)[C@H](O)C(=O)[C@@](O)(SC)C(=O)C(O)Cc2ccccc2)cc1.
What is the InChIKey of (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione?
The InChIKey is VPIOJHMHTXDQFU-VLMZZQAOSA-N. The full InChI is InChI=1S/C22H26O6S2/c1-29-16-10-8-15(9-11-16)12-17(23)19(25)21(27)22(28,30-2)20(26)18(24)13-14-6-4-3-5-7-14/h3-11,17-19,23-25,28H,12-13H2,1-2H3/t17?,18?,19-,22-/m0/s1.
What are the key properties of (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione?
(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione has a molecular weight of 450.58 g/mol, XLogP of 1.47, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione is sourced from PubChem (CID 54403918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).