[(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

C23H38O4 — CID 163279831

IUPAC[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H38O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,14-17,19-20,24,26H,1,8-13H2,2-6H3/t14?,15?,16-,17+,19?,20-,21+,22-,23+/m0/s1
InChIKeyKUKKABUJINIMLN-AFKKRMGNSA-N
MW378.55 g/mol
LogP3.95
Rot. Bonds3

About [(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

[(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 (PubChem CID 163279831) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163279831
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name[(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
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C23H38O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,14-17,19-20,24,26H,1,8-13H2,2-6H3/t14?,15?,16-,17+,19?,20-,21+,22-,23+/m0/s1
InChIKeyKUKKABUJINIMLN-AFKKRMGNSA-N
XLogP3.95
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 53.95
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,9S)-4-ethenyl-3-hydroxy-2,4,7,9,14-pentamethyl-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,9S)-4-ethenyl-3-hydroxy-2,4,7,9,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)C(C)CC[C@]3(CCC(C)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is KUKKABUJINIMLN-AFKKRMGNSA-N. The full InChI is InChI=1S/C23H38O4/c1-7-21(5)12-17(27-18(25)13-24)22(6)15(3)9-11-23(16(4)20(21)26)10-8-14(2)19(22)23/h7,14-17,19-20,24,26H,1,8-13H2,2-6H3/t14?,15?,16-,17+,19?,20-,21+,22-,23+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 378.55 g/mol, XLogP of 3.95, 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,9S)-4-ethenyl-3-hydroxy-2,4,7,9,14-pentamethyl-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-hydroxyacetate is sourced from PubChem (CID 163279831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).