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

C22H34O5 — CID 170119607

IUPAC[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-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(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H34O5/c1-6-20(4)11-17(27-18(25)12-23)21(5)13(2)7-8-22(14(3)19(20)26)10-15(24)9-16(21)22/h6,9,13-15,17,19,23-24,26H,1,7-8,10-12H2,2-5H3/t13?,14-,15?,17+,19-,20+,21+,22-/m0/s1
InChIKeyARKCOLAXRJIKND-NHGXLXJTSA-N
MW378.51 g/mol
LogP2.60
Rot. Bonds3

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

[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (PubChem CID 170119607) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate
PubChem CID170119607
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-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(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C22H34O5/c1-6-20(4)11-17(27-18(25)12-23)21(5)13(2)7-8-22(14(3)19(20)26)10-15(24)9-16(21)22/h6,9,13-15,17,19,23-24,26H,1,7-8,10-12H2,2-5H3/t13?,14-,15?,17+,19-,20+,21+,22-/m0/s1
InChIKeyARKCOLAXRJIKND-NHGXLXJTSA-N
XLogP2.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(1S,2R,4aS,8aS)-2-hydroxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-yl] acetate
CID 101616669
[(1R,2R,3S,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-methylidene-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 59187722
[(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
[(1S,2R,3S,4S,6R,7R,9S)-4-ethenyl-3-hydroxy-2,4,7,9,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 163279831
[(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
[(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
[(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
[(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
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 172769906
[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate
CID 21724568
[(1R,2R,3S,4R,6R,7R,14R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-acetyloxyacetate
CID 21724569
[(1S,2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradeca-8,10-dienyl] 2-hydroxyacetate
CID 21724572

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate (CID 170119607) is [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-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-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-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(O)C[C@@]3(CCC2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
The InChIKey is ARKCOLAXRJIKND-NHGXLXJTSA-N. The full InChI is InChI=1S/C22H34O5/c1-6-20(4)11-17(27-18(25)12-23)21(5)13(2)7-8-22(14(3)19(20)26)10-15(24)9-16(21)22/h6,9,13-15,17,19,23-24,26H,1,7-8,10-12H2,2-5H3/t13?,14-,15?,17+,19-,20+,21+,22-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate?
[(1S,2R,3S,4S,6R,7R)-4-ethenyl-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate has a molecular weight of 378.51 g/mol, XLogP of 2.60, 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-3,10-dihydroxy-2,4,7,14-tetramethyl-6-tricyclo[5.4.3.01,8]tetradec-8-enyl] 2-hydroxyacetate is sourced from PubChem (CID 170119607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).