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

C31H44O4S2 — CID 10973607

IUPACS-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
SMILESCC1(C)O[C@@H](CC[C@@H](C(=O)SC(C)(C)C)[C@H]2CCC3=C(Sc4ccccc4)C(=O)CC[C@@]32C)C(C)(C)O1
InChIInChI=1S/C31H44O4S2/c1-28(2,3)37-27(33)21(14-17-25-29(4,5)35-30(6,7)34-25)22-15-16-23-26(24(32)18-19-31(22,23)8)36-20-12-10-9-11-13-20/h9-13,21-22,25H,14-19H2,1-8H3/t21-,22-,25+,31-/m1/s1
InChIKeyAJOWMRPZLYIQJW-TVGMPGEPSA-N
MW544.82 g/mol
LogP8.20
Rot. Bonds7

About 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

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 (PubChem CID 10973607) has the molecular formula C31H44O4S2 and a molecular weight of 544.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID10973607
Molecular FormulaC31H44O4S2
Molecular Weight544.82 g/mol
Exact Mass544.27
IUPAC NameS-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
SMILESCC1(C)O[C@@H](CC[C@@H](C(=O)SC(C)(C)C)[C@H]2CCC3=C(Sc4ccccc4)C(=O)CC[C@@]32C)C(C)(C)O1
InChIInChI=1S/C31H44O4S2/c1-28(2,3)37-27(33)21(14-17-25-29(4,5)35-30(6,7)34-25)22-15-16-23-26(24(32)18-19-31(22,23)8)36-20-12-10-9-11-13-20/h9-13,21-22,25H,14-19H2,1-8H3/t21-,22-,25+,31-/m1/s1
InChIKeyAJOWMRPZLYIQJW-TVGMPGEPSA-N
XLogP8.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (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 (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
S-tert-butyl 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butanethioate
CID 11108989
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
CID 102027936
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate
CID 134866172
(1S,7aS)-4-[3-[tert-butyl(diphenyl)silyl]oxypentyl]-1-[(2S)-1,4-dimethoxybutan-2-yl]-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10963003
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
(8R,9S,10R,13S,14S)-10,13-dimethyl-4-phenylsulfanyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
CID 10385742
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-4-(phenylsulfanylmethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70628755
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H](CC[C@@H](C(=O)SC(C)(C)C)[C@H]2CCC3=C(Sc4ccccc4)C(=O)CC[C@@]32C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is AJOWMRPZLYIQJW-TVGMPGEPSA-N. The full InChI is InChI=1S/C31H44O4S2/c1-28(2,3)37-27(33)21(14-17-25-29(4,5)35-30(6,7)34-25)22-15-16-23-26(24(32)18-19-31(22,23)8)36-20-12-10-9-11-13-20/h9-13,21-22,25H,14-19H2,1-8H3/t21-,22-,25+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.82 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10973607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).