[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate

C23H36O4 — CID 170119482

IUPAC[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(C)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-7-21(5)12-18(27-19(25)13-24)22(6)15(3)8-9-23(16(4)20(21)26)11-14(2)10-17(22)23/h7,10,14-16,18,20,24,26H,1,8-9,11-13H2,2-6H3/t14?,15?,16-,18+,20-,21+,22+,23-/m0/s1
InChIKeyMQIZZPVZQYWTGK-VOTVLZBLSA-N
MW376.54 g/mol
LogP3.87
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate

[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (PubChem CID 170119482) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
PubChem CID170119482
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(C)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H36O4/c1-7-21(5)12-18(27-19(25)13-24)22(6)15(3)8-9-23(16(4)20(21)26)11-14(2)10-17(22)23/h7,10,14-16,18,20,24,26H,1,8-9,11-13H2,2-6H3/t14?,15?,16-,18+,20-,21+,22+,23-/m0/s1
InChIKeyMQIZZPVZQYWTGK-VOTVLZBLSA-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 [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (CID 170119482) is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(C)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The InChIKey is MQIZZPVZQYWTGK-VOTVLZBLSA-N. The full InChI is InChI=1S/C23H36O4/c1-7-21(5)12-18(27-19(25)13-24)22(6)15(3)8-9-23(16(4)20(21)26)11-14(2)10-17(22)23/h7,10,14-16,18,20,24,26H,1,8-9,11-13H2,2-6H3/t14?,15?,16-,18+,20-,21+,22+,23-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 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 [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,10,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate is sourced from PubChem (CID 170119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).