[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate

C22H34O4 — CID 10522685

IUPAC[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
SMILESCC(=O)OC1C2C=CC3(CCC4C(C)(C)CCC[C@@]4(C)C13)C[C@@]2(O)CO
InChIInChI=1S/C22H34O4/c1-14(24)26-17-15-6-10-21(12-22(15,25)13-23)11-7-16-19(2,3)8-5-9-20(16,4)18(17)21/h6,10,15-18,23,25H,5,7-9,11-13H2,1-4H3/t15?,16?,17?,18?,20-,21?,22-/m1/s1
InChIKeySAIUPPFEWBHCNJ-UJFOSYLESA-N
MW362.51 g/mol
LogP3.46
Rot. Bonds2

About [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate

[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate (PubChem CID 10522685) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate.

Molecular Properties

Compound Name[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
PubChem CID10522685
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
SMILESCC(=O)OC1C2C=CC3(CCC4C(C)(C)CCC[C@@]4(C)C13)C[C@@]2(O)CO
InChIInChI=1S/C22H34O4/c1-14(24)26-17-15-6-10-21(12-22(15,25)13-23)11-7-16-19(2,3)8-5-9-20(16,4)18(17)21/h6,10,15-18,23,25H,5,7-9,11-13H2,1-4H3/t15?,16?,17?,18?,20-,21?,22-/m1/s1
InChIKeySAIUPPFEWBHCNJ-UJFOSYLESA-N
XLogP3.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
CID 102064052
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
(1S,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 10955280
(1S,2R,4aS,8aR)-1-(hydroxymethyl)-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 101048550
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(2S,3S,4aR,4bS,8aS,10aR)-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-4-oxo-3,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-3-yl] acetate
CID 102118234

Frequently Asked Questions

What is the IUPAC name of [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The IUPAC name of [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate (CID 10522685) is [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate.
What is the SMILES notation for [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The canonical SMILES for [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate is CC(=O)OC1C2C=CC3(CCC4C(C)(C)CCC[C@@]4(C)C13)C[C@@]2(O)CO.
What is the InChIKey of [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
The InChIKey is SAIUPPFEWBHCNJ-UJFOSYLESA-N. The full InChI is InChI=1S/C22H34O4/c1-14(24)26-17-15-6-10-21(12-22(15,25)13-23)11-7-16-19(2,3)8-5-9-20(16,4)18(17)21/h6,10,15-18,23,25H,5,7-9,11-13H2,1-4H3/t15?,16?,17?,18?,20-,21?,22-/m1/s1.
What are the key properties of [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate?
[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate has a molecular weight of 362.51 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate is sourced from PubChem (CID 10522685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).