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

C22H36O4 — CID 138624549

IUPAC[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-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@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H36O4/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/h6,14-17,19,23,25H,1,7-13H2,2-5H3/t14?,15-,16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyMUVWWMLPSGOINB-PAJWWSLOSA-N
MW364.53 g/mol
LogP3.71
Rot. Bonds3

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

[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (PubChem CID 138624549) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
PubChem CID138624549
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-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@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H36O4/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/h6,14-17,19,23,25H,1,7-13H2,2-5H3/t14?,15-,16-,17+,19-,20+,21+,22+/m0/s1
InChIKeyMUVWWMLPSGOINB-PAJWWSLOSA-N
XLogP3.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.71
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,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-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 [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate (CID 138624549) is [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-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@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The InChIKey is MUVWWMLPSGOINB-PAJWWSLOSA-N. The full InChI is InChI=1S/C22H36O4/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/h6,14-17,19,23,25H,1,7-13H2,2-5H3/t14?,15-,16-,17+,19-,20+,21+,22+/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
[(1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate has a molecular weight of 364.53 g/mol, XLogP of 3.71, 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,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is sourced from PubChem (CID 138624549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).