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

C28H40O2S2 — CID 11113485

IUPACS-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
SMILESC=C(C)CCC[C@@H](C(=O)SC(C)(C)C)C1CCC2=C(Sc3ccccc3)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C28H40O2S2/c1-19(2)11-10-14-21(26(30)32-27(3,4)5)22-15-16-23-25(24(29)17-18-28(22,23)6)31-20-12-8-7-9-13-20/h7-9,12-13,21-22,24,29H,1,10-11,14-18H2,2-6H3/t21-,22?,24+,28-/m1/s1
InChIKeyZVDJBFAPCHLIJJ-ZBEXEKQVSA-N
MW472.76 g/mol
LogP8.02
Rot. Bonds8

About 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

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 (PubChem CID 11113485) has the molecular formula C28H40O2S2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-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
PubChem CID11113485
Molecular FormulaC28H40O2S2
Molecular Weight472.76 g/mol
Exact Mass472.25
IUPAC NameS-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
SMILESC=C(C)CCC[C@@H](C(=O)SC(C)(C)C)C1CCC2=C(Sc3ccccc3)[C@@H](O)CC[C@@]21C
InChIInChI=1S/C28H40O2S2/c1-19(2)11-10-14-21(26(30)32-27(3,4)5)22-15-16-23-25(24(29)17-18-28(22,23)6)31-20-12-8-7-9-13-20/h7-9,12-13,21-22,24,29H,1,10-11,14-18H2,2-6H3/t21-,22?,24+,28-/m1/s1
InChIKeyZVDJBFAPCHLIJJ-ZBEXEKQVSA-N
XLogP8.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
S-tert-butyl (2R)-2-[(1R,2R)-2-methyl-2-(2-methylprop-2-enyl)-3-oxocyclopentyl]hept-5-enethioate
CID 134866172
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 (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
1-S,3-S-ditert-butyl 2-[(1R,2S)-3-oxo-2-(phenylsulfanylmethyl)cyclopentyl]propanebis(thioate)
CID 102027936
S-tert-butyl 2-benzyl-3-oxobutanethioate
CID 11065333
methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate
CID 11770962
(4R)-4-tert-butylsulfanylcarbonyl-7-phenylmethoxyheptanoic acid
CID 132521495
4-methyl-N-phenylsulfanylpent-4-en-1-amine
CID 24752672
(1-bromo-6-methylhept-6-enyl)benzene
CID 114477375
(3aS,5aS,8aR,8bS)-8b-(2-methylprop-2-enyl)-8-phenylsulfanyl-1,2,3,3a,4,5a,6,8a-octahydroacenaphthylen-5-one
CID 100929433
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylsulfanylethanone
CID 14464202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CCC[C@@H](C(=O)SC(C)(C)C)C1CCC2=C(Sc3ccccc3)[C@@H](O)CC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is ZVDJBFAPCHLIJJ-ZBEXEKQVSA-N. The full InChI is InChI=1S/C28H40O2S2/c1-19(2)11-10-14-21(26(30)32-27(3,4)5)22-15-16-23-25(24(29)17-18-28(22,23)6)31-20-12-8-7-9-13-20/h7-9,12-13,21-22,24,29H,1,10-11,14-18H2,2-6H3/t21-,22?,24+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 472.76 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11113485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).