tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate

C31H46N2O6S — CID 86654197

IUPACtert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1
InChIInChI=1S/C31H46N2O6S/c1-28(2,3)39-27(36)33-15-13-32(14-16-33)26(35)21-17-20(34)18-22-25(21)31(7)12-9-23-29(4,5)10-8-11-30(23,6)24(31)19-40(22,37)38/h17-18,23-24,34H,8-16,19H2,1-7H3/t23-,24+,30-,31+/m0/s1
InChIKeyYZHZQGUTZQSNOJ-SVIHCMKNSA-N
MW574.78 g/mol
LogP5.37
Rot. Bonds1

About tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate (PubChem CID 86654197) has the molecular formula C31H46N2O6S and a molecular weight of 574.78 g/mol. Its IUPAC name is tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate
PubChem CID86654197
Molecular FormulaC31H46N2O6S
Molecular Weight574.78 g/mol
Exact Mass574.31
IUPAC Nametert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1
InChIInChI=1S/C31H46N2O6S/c1-28(2,3)39-27(36)33-15-13-32(14-16-33)26(35)21-17-20(34)18-22-25(21)31(7)12-9-23-29(4,5)10-8-11-30(23,6)24(31)19-40(22,37)38/h17-18,23-24,34H,8-16,19H2,1-7H3/t23-,24+,30-,31+/m0/s1
InChIKeyYZHZQGUTZQSNOJ-SVIHCMKNSA-N
XLogP5.37
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.78
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate (CID 86654197) is tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate?
The InChIKey is YZHZQGUTZQSNOJ-SVIHCMKNSA-N. The full InChI is InChI=1S/C31H46N2O6S/c1-28(2,3)39-27(36)33-15-13-32(14-16-33)26(35)21-17-20(34)18-22-25(21)31(7)12-9-23-29(4,5)10-8-11-30(23,6)24(31)19-40(22,37)38/h17-18,23-24,34H,8-16,19H2,1-7H3/t23-,24+,30-,31+/m0/s1.
What are the key properties of tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate has a molecular weight of 574.78 g/mol, XLogP of 5.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 86654197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).