[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

C22H30O5 — CID 146160081

IUPAC[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=CC1CCC(=O)[C@]1(C)C(OC(C)=O)CCC(C)(C)C1CC2O
InChIInChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14?,16?,17?,19?,22-/m1/s1
InChIKeyNUUWPMNNBHROPI-YEUPZGFXSA-N
MW374.48 g/mol
LogP3.16
Rot. Bonds1

About [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate

[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (PubChem CID 146160081) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.

Molecular Properties

Compound Name[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
PubChem CID146160081
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
SMILESC=C1C(=O)C2=CC1CCC(=O)[C@]1(C)C(OC(C)=O)CCC(C)(C)C1CC2O
InChIInChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14?,16?,17?,19?,22-/m1/s1
InChIKeyNUUWPMNNBHROPI-YEUPZGFXSA-N
XLogP3.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,4R,8R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166640167
[(2R,4R,8R,9S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 91895304
[(2R,4R,8R,9S,13R)-8-acetyloxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
CID 166628230
[(2R,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 10667133
[(2S,4R,9R,11S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135746393
[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] 2-chloroacetate
CID 166625824
[(2R,4S,11R)-2-hydroxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707705
[(2R,4S,11R)-2-acetyloxy-5,5-dimethyl-14-methylidene-10,15-dioxo-11-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 135707704
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
[(4R,8R,9R,13R)-11-acetyloxy-2,13,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 146028214

Frequently Asked Questions

What is the IUPAC name of [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The IUPAC name of [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate (CID 146160081) is [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate.
What is the SMILES notation for [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The canonical SMILES for [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is C=C1C(=O)C2=CC1CCC(=O)[C@]1(C)C(OC(C)=O)CCC(C)(C)C1CC2O.
What is the InChIKey of [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
The InChIKey is NUUWPMNNBHROPI-YEUPZGFXSA-N. The full InChI is InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14?,16?,17?,19?,22-/m1/s1.
What are the key properties of [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate?
[(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-2-hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate is sourced from PubChem (CID 146160081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).