[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate

C22H32O4 — CID 169031291

IUPAC[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H32O4/c1-6-20(4)12-17(26-18(24)13-23)21(5)14(2)9-11-22(15(3)19(20)25)10-7-8-16(21)22/h6-8,10,14-15,17,19,23,25H,1,9,11-13H2,2-5H3/t14?,15-,17+,19-,20+,21+,22+/m0/s1
InChIKeyQVOOMFVAGGEAHF-JBQDIDNISA-N
MW360.49 g/mol
LogP3.40
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate

[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate (PubChem CID 169031291) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
PubChem CID169031291
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H32O4/c1-6-20(4)12-17(26-18(24)13-23)21(5)14(2)9-11-22(15(3)19(20)25)10-7-8-16(21)22/h6-8,10,14-15,17,19,23,25H,1,9,11-13H2,2-5H3/t14?,15-,17+,19-,20+,21+,22+/m0/s1
InChIKeyQVOOMFVAGGEAHF-JBQDIDNISA-N
XLogP3.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.40
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-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate (CID 169031291) is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate is C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=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-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
The InChIKey is QVOOMFVAGGEAHF-JBQDIDNISA-N. The full InChI is InChI=1S/C22H32O4/c1-6-20(4)12-17(26-18(24)13-23)21(5)14(2)9-11-22(15(3)19(20)25)10-7-8-16(21)22/h6-8,10,14-15,17,19,23,25H,1,9,11-13H2,2-5H3/t14?,15-,17+,19-,20+,21+,22+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate has a molecular weight of 360.49 g/mol, XLogP of 3.40, 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-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate is sourced from PubChem (CID 169031291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).