S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate

C28H40O4S2 — CID 101362530

IUPACS-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate
SMILESC[C@H]1CC(=O)C(Sc2ccccc2)=C2CCC(C(CC[C@H](O)C(C)(C)O)C(=O)SC(C)(C)C)C21
InChIInChI=1S/C28H40O4S2/c1-17-16-22(29)25(33-18-10-8-7-9-11-18)21-13-12-19(24(17)21)20(26(31)34-27(2,3)4)14-15-23(30)28(5,6)32/h7-11,17,19-20,23-24,30,32H,12-16H2,1-6H3/t17-,19?,20?,23-,24?/m0/s1
InChIKeyYSIYYYJOURMJNJ-AKTIPHJZSA-N
MW504.76 g/mol
LogP6.25
Rot. Bonds8

About S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate

S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate (PubChem CID 101362530) has the molecular formula C28H40O4S2 and a molecular weight of 504.76 g/mol. Its IUPAC name is S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate.

Molecular Properties

Compound NameS-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate
PubChem CID101362530
Molecular FormulaC28H40O4S2
Molecular Weight504.76 g/mol
Exact Mass504.24
IUPAC NameS-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate
SMILESC[C@H]1CC(=O)C(Sc2ccccc2)=C2CCC(C(CC[C@H](O)C(C)(C)O)C(=O)SC(C)(C)C)C21
InChIInChI=1S/C28H40O4S2/c1-17-16-22(29)25(33-18-10-8-7-9-11-18)21-13-12-19(24(17)21)20(26(31)34-27(2,3)4)14-15-23(30)28(5,6)32/h7-11,17,19-20,23-24,30,32H,12-16H2,1-6H3/t17-,19?,20?,23-,24?/m0/s1
InChIKeyYSIYYYJOURMJNJ-AKTIPHJZSA-N
XLogP6.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate with MolForge

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Launch Full Analysis

Related Compounds

S-tert-butyl (2R)-2-[(1R,7aR)-7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10973607
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
CID 102027936
S-tert-butyl (2R)-2-[(5S,7aR)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-6-methylhept-6-enethioate
CID 11113485
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
S-tert-butyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 10956476
2-methyl-2-(1,2,3,4-tetrahydronaphthalen-2-ylsulfanyl)propanoic acid
CID 154312707
S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11444205
2-hydroxy-2-methyl-3-[(2-phenylsulfanylbenzoyl)amino]propanoic acid
CID 154862376
N-(3-methylbutyl)-2-phenylsulfanylpropanamide
CID 4791698
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate?
The IUPAC name of S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate (CID 101362530) is S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate.
What is the SMILES notation for S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate?
The canonical SMILES for S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate is C[C@H]1CC(=O)C(Sc2ccccc2)=C2CCC(C(CC[C@H](O)C(C)(C)O)C(=O)SC(C)(C)C)C21.
What is the InChIKey of S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate?
The InChIKey is YSIYYYJOURMJNJ-AKTIPHJZSA-N. The full InChI is InChI=1S/C28H40O4S2/c1-17-16-22(29)25(33-18-10-8-7-9-11-18)21-13-12-19(24(17)21)20(26(31)34-27(2,3)4)14-15-23(30)28(5,6)32/h7-11,17,19-20,23-24,30,32H,12-16H2,1-6H3/t17-,19?,20?,23-,24?/m0/s1.
What are the key properties of S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate?
S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate has a molecular weight of 504.76 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (5S)-5,6-dihydroxy-6-methyl-2-[(7S)-7-methyl-5-oxo-4-phenylsulfanyl-1,2,3,6,7,7a-hexahydroinden-1-yl]heptanethioate is sourced from PubChem (CID 101362530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).