[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate

C30H42O7S2 — CID 59516050

IUPAC[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H42O7S2/c1-7-28(4)16-24(37-25(32)18-38-22-10-8-9-21(15-22)17-36-39(6,34)35)29(5)19(2)11-13-30(20(3)27(28)33)14-12-23(31)26(29)30/h7-10,15,19-20,24,26-27,33H,1,11-14,16-18H2,2-6H3/t19?,20-,24+,26?,27-,28+,29-,30?/m0/s1
InChIKeyRXDWHEJEZVIYLN-QWQTUTFUSA-N
MW578.79 g/mol
LogP5.16
Rot. Bonds8

About [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate

[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate (PubChem CID 59516050) has the molecular formula C30H42O7S2 and a molecular weight of 578.79 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
PubChem CID59516050
Molecular FormulaC30H42O7S2
Molecular Weight578.79 g/mol
Exact Mass578.24
IUPAC Name[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H42O7S2/c1-7-28(4)16-24(37-25(32)18-38-22-10-8-9-21(15-22)17-36-39(6,34)35)29(5)19(2)11-13-30(20(3)27(28)33)14-12-23(31)26(29)30/h7-10,15,19-20,24,26-27,33H,1,11-14,16-18H2,2-6H3/t19?,20-,24+,26?,27-,28+,29-,30?/m0/s1
InChIKeyRXDWHEJEZVIYLN-QWQTUTFUSA-N
XLogP5.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The IUPAC name of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate (CID 59516050) is [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate.
What is the SMILES notation for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The canonical SMILES for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cccc(COS(C)(=O)=O)c2)[C@]2(C)C(C)CCC3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
The InChIKey is RXDWHEJEZVIYLN-QWQTUTFUSA-N. The full InChI is InChI=1S/C30H42O7S2/c1-7-28(4)16-24(37-25(32)18-38-22-10-8-9-21(15-22)17-36-39(6,34)35)29(5)19(2)11-13-30(20(3)27(28)33)14-12-23(31)26(29)30/h7-10,15,19-20,24,26-27,33H,1,11-14,16-18H2,2-6H3/t19?,20-,24+,26?,27-,28+,29-,30?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate?
[(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate has a molecular weight of 578.79 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(methylsulfonyloxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 59516050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).