(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate

C28H47NO4S — CID 4517617

IUPAC(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILESC=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3
InChIKeyUURAUHCOJAIIRQ-UHFFFAOYSA-N
MW493.75 g/mol
LogP4.97
Rot. Bonds9

About (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate

(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate (PubChem CID 4517617) has the molecular formula C28H47NO4S and a molecular weight of 493.75 g/mol. Its IUPAC name is (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Name(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate
PubChem CID4517617
Molecular FormulaC28H47NO4S
Molecular Weight493.75 g/mol
Exact Mass493.32
IUPAC Name(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate
SMILESC=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3
InChIKeyUURAUHCOJAIIRQ-UHFFFAOYSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.75
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The IUPAC name of (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate (CID 4517617) is (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate.
What is the SMILES notation for (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The canonical SMILES for (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate is C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O.
What is the InChIKey of (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
The InChIKey is UURAUHCOJAIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3.
What are the key properties of (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate?
(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate has a molecular weight of 493.75 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-[2-(diethylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 4517617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).