(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

C18H24O4 — CID 44575202

IUPAC(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CCC3(C1=O)C2=O
InChIInChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1
InChIKeyJMRRKXATSZWNTM-MBYVSMKYSA-N
MW304.39 g/mol
LogP3.01
Rot. Bonds2

About (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione

(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (PubChem CID 44575202) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.

Molecular Properties

Compound Name(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
PubChem CID44575202
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
SMILESCC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CCC3(C1=O)C2=O
InChIInChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1
InChIKeyJMRRKXATSZWNTM-MBYVSMKYSA-N
XLogP3.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lalibinone C
CID 135511990
Lalibinone D
CID 135511991
(1S,3S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10641192
(1R,2R,5S,7R)-9-Hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314345
(1S,2R,5R,7S)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314346
Ialibinone B
CID 135436327
lalibinone E
CID 136184174
(3R,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 403770
CID 10246917
CID 10246917
(1S,3R,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10521389
(1S,5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 10852056
(1S,3S,5S,7S)-8-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 102285912

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The IUPAC name of (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione (CID 44575202) is (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione.
What is the SMILES notation for (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The canonical SMILES for (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is CC(C)C(=O)C1=C(O)[C@]2(C)C[C@H]3C(C)(C)CCC3(C1=O)C2=O.
What is the InChIKey of (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
The InChIKey is JMRRKXATSZWNTM-MBYVSMKYSA-N. The full InChI is InChI=1S/C18H24O4/c1-9(2)12(19)11-13(20)17(5)8-10-16(3,4)6-7-18(10,14(11)21)15(17)22/h9-10,20H,6-8H2,1-5H3/t10-,17-,18?/m0/s1.
What are the key properties of (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione?
(5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione has a molecular weight of 304.39 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-8-hydroxy-4,4,7-trimethyl-9-(2-methylpropanoyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione is sourced from PubChem (CID 44575202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).