S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate

C30H44O4S2 — CID 11226380

IUPACS-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
SMILESCC1(C)O[C@@H](C[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC3=C(Sc4ccccc4)[C@H](O)CC[C@]32C)C(C)(C)O1
InChIInChI=1S/C30H44O4S2/c1-27(2,3)36-26(32)20(18-24-28(4,5)34-29(6,7)33-24)21-14-15-22-25(23(31)16-17-30(21,22)8)35-19-12-10-9-11-13-19/h9-13,20-21,23-24,31H,14-18H2,1-8H3/t20-,21-,23+,24-,30-/m0/s1
InChIKeyHXLYGQSKTNZLIW-BBRDPHIOSA-N
MW532.81 g/mol
LogP7.60
Rot. Bonds6

About S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate

S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate (PubChem CID 11226380) has the molecular formula C30H44O4S2 and a molecular weight of 532.81 g/mol. Its IUPAC name is S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
PubChem CID11226380
Molecular FormulaC30H44O4S2
Molecular Weight532.81 g/mol
Exact Mass532.27
IUPAC NameS-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
SMILESCC1(C)O[C@@H](C[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC3=C(Sc4ccccc4)[C@H](O)CC[C@]32C)C(C)(C)O1
InChIInChI=1S/C30H44O4S2/c1-27(2,3)36-26(32)20(18-24-28(4,5)34-29(6,7)33-24)21-14-15-22-25(23(31)16-17-30(21,22)8)35-19-12-10-9-11-13-19/h9-13,20-21,23-24,31H,14-18H2,1-8H3/t20-,21-,23+,24-,30-/m0/s1
InChIKeyHXLYGQSKTNZLIW-BBRDPHIOSA-N
XLogP7.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate with MolForge

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Related Compounds

S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 10864666
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
S-tert-butyl 2-[2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-(2,2,5,5-tetramethyl-1,3-dioxolan-4-yl)butanethioate
CID 5247697
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
S-tert-butyl (5S)-2-(7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl)-5,6-dihydroxy-6-methylheptanethioate
CID 11092373
S-tert-butyl (2S)-2-[(1S,7aS)-7a-methyl-5-oxo-4-phenylsulfanyl-2,3,6,7-tetrahydro-1H-inden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate
CID 11295507
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
S-tert-butyl (2S)-2-[(1S,2S)-2-methyl-3-oxo-2-(3-oxo-4-phenylsulfanylbutyl)cyclopentyl]-4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 15385409
S-tert-butyl (2R)-2-[(1R,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 177516247
S-tert-butyl (2S)-2-[(1R,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 177566629

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The IUPAC name of S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate (CID 11226380) is S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate.
What is the SMILES notation for S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The canonical SMILES for S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate is CC1(C)O[C@@H](C[C@H](C(=O)SC(C)(C)C)[C@@H]2CCC3=C(Sc4ccccc4)[C@H](O)CC[C@]32C)C(C)(C)O1.
What is the InChIKey of S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
The InChIKey is HXLYGQSKTNZLIW-BBRDPHIOSA-N. The full InChI is InChI=1S/C30H44O4S2/c1-27(2,3)36-26(32)20(18-24-28(4,5)34-29(6,7)33-24)21-14-15-22-25(23(31)16-17-30(21,22)8)35-19-12-10-9-11-13-19/h9-13,20-21,23-24,31H,14-18H2,1-8H3/t20-,21-,23+,24-,30-/m0/s1.
What are the key properties of S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate?
S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate has a molecular weight of 532.81 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S)-2-[(1S,5R,7aS)-5-hydroxy-7a-methyl-4-phenylsulfanyl-1,2,3,5,6,7-hexahydroinden-1-yl]-3-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]propanethioate is sourced from PubChem (CID 11226380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).