[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

C23H36O4 — CID 59187722

IUPAC[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(=C)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,15-17,19-20,24,26H,1-2,8-13H2,3-6H3/t15?,16-,17+,19?,20-,21+,22-,23+/m0/s1
InChIKeyBUAOYQBNJYFMOR-FSGCBGJPSA-N
MW376.54 g/mol
LogP3.87
Rot. Bonds3

About [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate

[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (PubChem CID 59187722) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
PubChem CID59187722
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(=C)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,15-17,19-20,24,26H,1-2,8-13H2,3-6H3/t15?,16-,17+,19?,20-,21+,22-,23+/m0/s1
InChIKeyBUAOYQBNJYFMOR-FSGCBGJPSA-N
XLogP3.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The IUPAC name of [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (CID 59187722) is [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.
What is the SMILES notation for [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The canonical SMILES for [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(=C)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The InChIKey is BUAOYQBNJYFMOR-FSGCBGJPSA-N. The full InChI is InChI=1S/C23H36O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,15-17,19-20,24,26H,1-2,8-13H2,3-6H3/t15?,16-,17+,19?,20-,21+,22-,23+/m0/s1.
What are the key properties of [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate has a molecular weight of 376.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is sourced from PubChem (CID 59187722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).