(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione

C16H22O10S — CID 175173616

IUPAC(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](S)C(O)C(C)=O
InChIInChI=1S/C16H22O10S/c1-6(17)11(22)13(27)15(25,9(4)20)16(26,10(5)21)14(24,8(3)19)12(23)7(2)18/h11,13,22,24-27H,1-5H3/t11?,13-,14-,15+,16+/m0/s1
InChIKeyJIYDGCBEQQKGSM-ACMYLQPLSA-N
MW406.41 g/mol
LogP-2.65
Rot. Bonds10

About (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione

(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione (PubChem CID 175173616) has the molecular formula C16H22O10S and a molecular weight of 406.41 g/mol. Its IUPAC name is (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione.

Molecular Properties

Compound Name(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
PubChem CID175173616
Molecular FormulaC16H22O10S
Molecular Weight406.41 g/mol
Exact Mass406.09
IUPAC Name(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione
SMILESCC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](S)C(O)C(C)=O
InChIInChI=1S/C16H22O10S/c1-6(17)11(22)13(27)15(25,9(4)20)16(26,10(5)21)14(24,8(3)19)12(23)7(2)18/h11,13,22,24-27H,1-5H3/t11?,13-,14-,15+,16+/m0/s1
InChIKeyJIYDGCBEQQKGSM-ACMYLQPLSA-N
XLogP-2.65
TPSA183.34 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 5-2.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione?
The IUPAC name of (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione (CID 175173616) is (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione.
What is the SMILES notation for (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione?
The canonical SMILES for (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione is CC(=O)C(=O)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@@H](S)C(O)C(C)=O.
What is the InChIKey of (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione?
The InChIKey is JIYDGCBEQQKGSM-ACMYLQPLSA-N. The full InChI is InChI=1S/C16H22O10S/c1-6(17)11(22)13(27)15(25,9(4)20)16(26,10(5)21)14(24,8(3)19)12(23)7(2)18/h11,13,22,24-27H,1-5H3/t11?,13-,14-,15+,16+/m0/s1.
What are the key properties of (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione?
(4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione has a molecular weight of 406.41 g/mol, XLogP of -2.65, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S)-4,5,6-triacetyl-4,5,6,8-tetrahydroxy-7-sulfanyldecane-2,3,9-trione is sourced from PubChem (CID 175173616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).