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

C23H32O5 — CID 167049955

IUPAC[(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
SMILESC#C[C@@]1(C=C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H32O5/c1-6-22(7-2)12-18(28-19(26)13-24)21(5)14(3)8-9-23(15(4)20(22)27)11-16(25)10-17(21)23/h1,7,10,14-16,18,20,24-25,27H,2,8-9,11-13H2,3-5H3/t14?,15-,16?,18+,20-,21+,22+,23-/m0/s1
InChIKeyIBVIQVMFHNODEO-WDWHUAJBSA-N
MW388.50 g/mol
LogP2.21
Rot. Bonds3

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

[(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (PubChem CID 167049955) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
PubChem CID167049955
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
SMILESC#C[C@@]1(C=C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H32O5/c1-6-22(7-2)12-18(28-19(26)13-24)21(5)14(3)8-9-23(15(4)20(22)27)11-16(25)10-17(21)23/h1,7,10,14-16,18,20,24-25,27H,2,8-9,11-13H2,3-5H3/t14?,15-,16?,18+,20-,21+,22+,23-/m0/s1
InChIKeyIBVIQVMFHNODEO-WDWHUAJBSA-N
XLogP2.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-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-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (CID 167049955) is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-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-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate is C#C[C@@]1(C=C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The InChIKey is IBVIQVMFHNODEO-WDWHUAJBSA-N. The full InChI is InChI=1S/C23H32O5/c1-6-22(7-2)12-18(28-19(26)13-24)21(5)14(3)8-9-23(15(4)20(22)27)11-16(25)10-17(21)23/h1,7,10,14-16,18,20,24-25,27H,2,8-9,11-13H2,3-5H3/t14?,15-,16?,18+,20-,21+,22+,23-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate has a molecular weight of 388.50 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-4-ethynyl-3,10-dihydroxy-2,7,14-trimethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate is sourced from PubChem (CID 167049955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).