(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid

C15H28O4S — CID 89066272

IUPAC(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C[C@H](C)C(=O)S
InChIInChI=1S/C15H28O4S/c1-6-12(16)10(4)14(18)11(5)13(17)8(2)7-9(3)15(19)20/h8-12,14,16,18H,6-7H2,1-5H3,(H,19,20)/t8-,9+,10+,11?,12-,14?/m1/s1
InChIKeyHHZCXVJPBZRACS-AOTQHRPGSA-N
MW304.45 g/mol
LogP2.08
Rot. Bonds9

About (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid

(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid (PubChem CID 89066272) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid.

Molecular Properties

Compound Name(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
PubChem CID89066272
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid
SMILESCC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C[C@H](C)C(=O)S
InChIInChI=1S/C15H28O4S/c1-6-12(16)10(4)14(18)11(5)13(17)8(2)7-9(3)15(19)20/h8-12,14,16,18H,6-7H2,1-5H3,(H,19,20)/t8-,9+,10+,11?,12-,14?/m1/s1
InChIKeyHHZCXVJPBZRACS-AOTQHRPGSA-N
XLogP2.08
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid?
The IUPAC name of (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid (CID 89066272) is (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid.
What is the SMILES notation for (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid?
The canonical SMILES for (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid is CC[C@@H](O)[C@H](C)C(O)C(C)C(=O)[C@H](C)C[C@H](C)C(=O)S.
What is the InChIKey of (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid?
The InChIKey is HHZCXVJPBZRACS-AOTQHRPGSA-N. The full InChI is InChI=1S/C15H28O4S/c1-6-12(16)10(4)14(18)11(5)13(17)8(2)7-9(3)15(19)20/h8-12,14,16,18H,6-7H2,1-5H3,(H,19,20)/t8-,9+,10+,11?,12-,14?/m1/s1.
What are the key properties of (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid?
(2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid has a molecular weight of 304.45 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,8S,9R)-7,9-dihydroxy-2,4,6,8-tetramethyl-5-oxoundecanethioic S-acid is sourced from PubChem (CID 89066272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).