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

C22H34O4 — CID 167049963

IUPAC[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H34O4/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/h7-8,10,14-15,17,19,23,25H,6,9,11-13H2,1-5H3/t14-,15+,17-,19+,20-,21-,22-/m1/s1
InChIKeyDCOOISSZTAKXDD-ITFSIJJYSA-N
MW362.51 g/mol
LogP3.63
Rot. Bonds3

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

[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate (PubChem CID 167049963) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-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,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
PubChem CID167049963
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
SMILESCC[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H34O4/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/h7-8,10,14-15,17,19,23,25H,6,9,11-13H2,1-5H3/t14-,15+,17-,19+,20-,21-,22-/m1/s1
InChIKeyDCOOISSZTAKXDD-ITFSIJJYSA-N
XLogP3.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-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,4R,6R,7R,14R)-4-ethyl-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,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate (CID 167049963) is [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-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,4R,6R,7R,14R)-4-ethyl-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,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate is CC[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C3=CC=C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
The InChIKey is DCOOISSZTAKXDD-ITFSIJJYSA-N. The full InChI is InChI=1S/C22H34O4/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/h7-8,10,14-15,17,19,23,25H,6,9,11-13H2,1-5H3/t14-,15+,17-,19+,20-,21-,22-/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate?
[(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-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 362.51 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,14R)-4-ethyl-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 167049963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).