[(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

C22H34O3 — CID 162968854

IUPAC[(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
SMILESC=C1[C@@H]2C[C@@H](O)[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O3/c1-13-15-11-16(24)18-21(5)9-6-8-20(3,4)17(21)7-10-22(18,12-15)19(13)25-14(2)23/h15-19,24H,1,6-12H2,2-5H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1
InChIKeyQKPODPHHYPOPHY-DNUTWTKLSA-N
MW346.51 g/mol
LogP4.49
Rot. Bonds1

About [(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

[(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 (PubChem CID 162968854) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162968854
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name[(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
SMILESC=C1[C@@H]2C[C@@H](O)[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1OC(C)=O
InChIInChI=1S/C22H34O3/c1-13-15-11-16(24)18-21(5)9-6-8-20(3,4)17(21)7-10-22(18,12-15)19(13)25-14(2)23/h15-19,24H,1,6-12H2,2-5H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1
InChIKeyQKPODPHHYPOPHY-DNUTWTKLSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

15-acetyloxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-9-carboxylic acid
CID 163073034
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
[(1R,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11749273
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9R,10S,11S,13S,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 163036937
N-[(1R,4S,5R,9R,10S,11S,13R,15R)-11,15-dihydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]pyrrolidine-1-carboxamide
CID 73347508
(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
(9R,12S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
CID 11551249
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
[(4aS,4bS,6R,6aR,7S,10aS,10bR,12aS)-7-acetyloxy-8-formyl-1,1,4a,6a,10b-pentamethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-6-yl] acetate
CID 162938635
(2,6,11,15-tetrahydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 72752669
[(1R,4R,9R,10S,11R,12R,13S,15R,16R)-11,12,16-trihydroxy-5,5,9-trimethyl-14-methylidene-2-oxo-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 25209066
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1[C@@H]2C[C@@H](O)[C@H]3[C@]4(C)CCCC(C)(C)[C@@H]4CC[C@]3(C2)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is QKPODPHHYPOPHY-DNUTWTKLSA-N. The full InChI is InChI=1S/C22H34O3/c1-13-15-11-16(24)18-21(5)9-6-8-20(3,4)17(21)7-10-22(18,12-15)19(13)25-14(2)23/h15-19,24H,1,6-12H2,2-5H3/t15-,16-,17+,18+,19-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 346.51 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162968854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).