[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate

C22H36O3 — CID 162852608

IUPAC[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC[C@@](C)(CCC=C(C)C)[C@@H]2C[C@H]2[C@](C)(O)C1
InChIInChI=1S/C22H36O3/c1-15(2)8-7-10-21(5)11-9-16(3)12-18(25-17(4)23)14-22(6,24)20-13-19(20)21/h8,12,18-20,24H,7,9-11,13-14H2,1-6H3/b16-12+/t18-,19-,20-,21-,22-/m1/s1
InChIKeyLQNQQEXNXLBURL-FTWWWWHXSA-N
MW348.53 g/mol
LogP5.19
Rot. Bonds4

About [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate

[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate (PubChem CID 162852608) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate
PubChem CID162852608
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate
SMILESCC(=O)O[C@@H]1/C=C(\C)CC[C@@](C)(CCC=C(C)C)[C@@H]2C[C@H]2[C@](C)(O)C1
InChIInChI=1S/C22H36O3/c1-15(2)8-7-10-21(5)11-9-16(3)12-18(25-17(4)23)14-22(6,24)20-13-19(20)21/h8,12,18-20,24H,7,9-11,13-14H2,1-6H3/b16-12+/t18-,19-,20-,21-,22-/m1/s1
InChIKeyLQNQQEXNXLBURL-FTWWWWHXSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate with MolForge

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Related Compounds

[(3R,3aS,5E,9E,11S,12aR)-10-(hydroxymethyl)-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl] acetate
CID 44575873
[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
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[3-acetyloxy-2-[(1R,4S,6S,9E,12S)-4,9,12-trimethyl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,13-dien-15-ylidene]propyl] acetate
CID 10341068
Pacificin G
CID 21574268
[(1R,3aR,5E,9E,11R,12aR)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-11-yl] acetate
CID 23428016
[(3S,3aS,5S,6S)-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-6-yl] 3-methylbut-2-enoate
CID 101609664
[(1S,4Z,6S,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-yl] acetate
CID 73352123
[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate
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Clavurol B
CID 171119633
[(1S,2S,4R,5Z,9R,10S)-9-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2-hydroxy-2,6,9-trimethyl-4-bicyclo[8.1.0]undec-5-enyl] acetate
CID 11749330

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The IUPAC name of [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate (CID 162852608) is [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate.
What is the SMILES notation for [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The canonical SMILES for [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate is CC(=O)O[C@@H]1/C=C(\C)CC[C@@](C)(CCC=C(C)C)[C@@H]2C[C@H]2[C@](C)(O)C1.
What is the InChIKey of [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate?
The InChIKey is LQNQQEXNXLBURL-FTWWWWHXSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)8-7-10-21(5)11-9-16(3)12-18(25-17(4)23)14-22(6,24)20-13-19(20)21/h8,12,18-20,24H,7,9-11,13-14H2,1-6H3/b16-12+/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate?
[(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5E,9R,10R)-2-hydroxy-2,6,9-trimethyl-9-(4-methylpent-3-enyl)-4-bicyclo[8.1.0]undec-5-enyl] acetate is sourced from PubChem (CID 162852608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).