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

C24H38O4S — CID 59969265

IUPAC(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate
SMILESC=CC1(C)CC(OC(=O)CSCC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C24H38O4S/c1-7-22(5)13-18(28-19(26)14-29-8-2)23(6)15(3)9-11-24(16(4)21(22)27)12-10-17(25)20(23)24/h7,15-16,18,20-21,27H,1,8-14H2,2-6H3
InChIKeyOCZVKZSDKGDINQ-UHFFFAOYSA-N
MW422.63 g/mol
LogP4.65
Rot. Bonds5

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

(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate (PubChem CID 59969265) has the molecular formula C24H38O4S and a molecular weight of 422.63 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-ethylsulfanylacetate.

Molecular Properties

Compound Name(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate
PubChem CID59969265
Molecular FormulaC24H38O4S
Molecular Weight422.63 g/mol
Exact Mass422.25
IUPAC Name(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate
SMILESC=CC1(C)CC(OC(=O)CSCC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
InChIInChI=1S/C24H38O4S/c1-7-22(5)13-18(28-19(26)14-29-8-2)23(6)15(3)9-11-24(16(4)21(22)27)12-10-17(25)20(23)24/h7,15-16,18,20-21,27H,1,8-14H2,2-6H3
InChIKeyOCZVKZSDKGDINQ-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-ethylsulfanylacetate?
The IUPAC name of (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate (CID 59969265) is (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate.
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-ethylsulfanylacetate?
The canonical SMILES for (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate is C=CC1(C)CC(OC(=O)CSCC)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-ethylsulfanylacetate?
The InChIKey is OCZVKZSDKGDINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S/c1-7-22(5)13-18(28-19(26)14-29-8-2)23(6)15(3)9-11-24(16(4)21(22)27)12-10-17(25)20(23)24/h7,15-16,18,20-21,27H,1,8-14H2,2-6H3.
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-ethylsulfanylacetate?
(4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-ethylsulfanylacetate has a molecular weight of 422.63 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylsulfanylacetate is sourced from PubChem (CID 59969265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).