tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate

C35H61NO5S — CID 143834397

IUPACtert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate
SMILESC/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC.COS/C(C)=C/C=C(C)C.O
InChIInChI=1S/C27H45NO3.C8H14OS.H2O/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7;1-7(2)5-6-8(3)10-9-4;/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3;5-6H,1-4H3;1H2/b11-9-,13-12-,18-16-,23-14-;8-6+;/t21?,22?,24-,27?;;/m1../s1
InChIKeyZKMCAHLAJYLOEE-CNXGVUQPSA-N
MW607.94 g/mol
LogP9.50
Rot. Bonds12

About tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate

tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate (PubChem CID 143834397) has the molecular formula C35H61NO5S and a molecular weight of 607.94 g/mol. Its IUPAC name is tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate.

Molecular Properties

Compound Nametert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate
PubChem CID143834397
Molecular FormulaC35H61NO5S
Molecular Weight607.94 g/mol
Exact Mass607.43
IUPAC Nametert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate
SMILESC/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC.COS/C(C)=C/C=C(C)C.O
InChIInChI=1S/C27H45NO3.C8H14OS.H2O/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7;1-7(2)5-6-8(3)10-9-4;/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3;5-6H,1-4H3;1H2/b11-9-,13-12-,18-16-,23-14-;8-6+;/t21?,22?,24-,27?;;/m1../s1
InChIKeyZKMCAHLAJYLOEE-CNXGVUQPSA-N
XLogP9.50
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.94
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate?
The IUPAC name of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate (CID 143834397) is tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate.
What is the SMILES notation for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate?
The canonical SMILES for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate is C/C=C\C=C/CC(/C=C\C(C)CC[C@@H]1CC(C)C(C)(O)N1C(=O)OC(C)(C)C)=C/CC.COS/C(C)=C/C=C(C)C.O.
What is the InChIKey of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate?
The InChIKey is ZKMCAHLAJYLOEE-CNXGVUQPSA-N. The full InChI is InChI=1S/C27H45NO3.C8H14OS.H2O/c1-9-11-12-13-15-23(14-10-2)18-16-21(3)17-19-24-20-22(4)27(8,30)28(24)25(29)31-26(5,6)7;1-7(2)5-6-8(3)10-9-4;/h9,11-14,16,18,21-22,24,30H,10,15,17,19-20H2,1-8H3;5-6H,1-4H3;1H2/b11-9-,13-12-,18-16-,23-14-;8-6+;/t21?,22?,24-,27?;;/m1../s1.
What are the key properties of tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate?
tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate has a molecular weight of 607.94 g/mol, XLogP of 9.50, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-2-hydroxy-2,3-dimethyl-5-[(4Z,6Z,8Z,10Z)-3-methyl-6-propylidenedodeca-4,8,10-trienyl]pyrrolidine-1-carboxylate;(2E)-2-methoxysulfanyl-5-methylhexa-2,4-diene;hydrate is sourced from PubChem (CID 143834397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).