(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

C20H26O4 — CID 135528662

IUPAC(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESCC(=O)C1=C(O)[C@]23CCC(C)(C)[C@H]2C[C@](CC=C(C)C)(C1=O)C3=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-10-13-18(4,5)8-9-20(13,17(19)24)16(23)14(12(3)21)15(19)22/h6,13,23H,7-10H2,1-5H3/t13-,19-,20+/m1/s1
InChIKeyIPRRKZUHPTXLQB-GBLZOACLSA-N
MW330.42 g/mol
LogP3.71
Rot. Bonds3

About (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione

(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (PubChem CID 135528662) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.

Molecular Properties

Compound Name(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
PubChem CID135528662
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
SMILESCC(=O)C1=C(O)[C@]23CCC(C)(C)[C@H]2C[C@](CC=C(C)C)(C1=O)C3=O
InChIInChI=1S/C20H26O4/c1-11(2)6-7-19-10-13-18(4,5)8-9-20(13,17(19)24)16(23)14(12(3)21)15(19)22/h6,13,23H,7-10H2,1-5H3/t13-,19-,20+/m1/s1
InChIKeyIPRRKZUHPTXLQB-GBLZOACLSA-N
XLogP3.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5R,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163187684
(1S,5S,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163090115
(1S,5S)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101491236
(3R)-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 101473446
(1S,5S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4-dimethyl-9-(3-methylbutanoyl)-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 126550261
(1R,5R,7S,9R,11S)-9-benzoyl-11-(3,7-dimethylocta-2,6-dienyl)-4,4,8,8-tetramethyltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
CID 162900629
1-benzoyl-4-hydroxy-8,8-dimethyl-3,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 162141523
(1S)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135013790
7-benzoyl-6-methoxy-1,5-bis(3-methylbut-2-enyl)-8,9-dioxobicyclo[3.3.1]non-6-ene-3-carbonitrile
CID 75307858
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155543596
methyl (3R,4aR,6S)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155527004
2-acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264713

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The IUPAC name of (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione (CID 135528662) is (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione.
What is the SMILES notation for (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The canonical SMILES for (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is CC(=O)C1=C(O)[C@]23CCC(C)(C)[C@H]2C[C@](CC=C(C)C)(C1=O)C3=O.
What is the InChIKey of (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
The InChIKey is IPRRKZUHPTXLQB-GBLZOACLSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)6-7-19-10-13-18(4,5)8-9-20(13,17(19)24)16(23)14(12(3)21)15(19)22/h6,13,23H,7-10H2,1-5H3/t13-,19-,20+/m1/s1.
What are the key properties of (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione?
(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione has a molecular weight of 330.42 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione is sourced from PubChem (CID 135528662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).