[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C23H36O3 — CID 140531256

IUPAC[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCC(=O)OC1(C=O)CCC(C)(C)[C@@H]2CC[C@]34C[C@H](CC[C@H]3[C@]21C)[C@H](C)C4
InChIInChI=1S/C23H36O3/c1-15-12-22-9-8-18-20(3,4)10-11-23(14-24,26-16(2)25)21(18,5)19(22)7-6-17(15)13-22/h14-15,17-19H,6-13H2,1-5H3/t15-,17+,18+,19+,21+,22+,23?/m1/s1
InChIKeyGPBTZIGQJUFPDT-RBESFWFKSA-N
MW360.54 g/mol
LogP5.17
Rot. Bonds2

About [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 140531256) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID140531256
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCC(=O)OC1(C=O)CCC(C)(C)[C@@H]2CC[C@]34C[C@H](CC[C@H]3[C@]21C)[C@H](C)C4
InChIInChI=1S/C23H36O3/c1-15-12-22-9-8-18-20(3,4)10-11-23(14-24,26-16(2)25)21(18,5)19(22)7-6-17(15)13-22/h14-15,17-19H,6-13H2,1-5H3/t15-,17+,18+,19+,21+,22+,23?/m1/s1
InChIKeyGPBTZIGQJUFPDT-RBESFWFKSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Related Compounds

[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 87749739
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,4S,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxylic acid
CID 57174110
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-6-ene-5-carboxylic acid
CID 68663436
(1S,4R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene-6-carboxylic acid
CID 90780329
(4R,9R,10R,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-7-ene
CID 3033942
[(1R,4R,9R,10S,13R,14R)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 90937654
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 68663374
(1S,2S,5R,6R,8S,11R,13R)-12-(hydroxymethyl)-6,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-16-en-13-ol
CID 91369568
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 140531256) is [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is CC(=O)OC1(C=O)CCC(C)(C)[C@@H]2CC[C@]34C[C@H](CC[C@H]3[C@]21C)[C@H](C)C4.
What is the InChIKey of [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is GPBTZIGQJUFPDT-RBESFWFKSA-N. The full InChI is InChI=1S/C23H36O3/c1-15-12-22-9-8-18-20(3,4)10-11-23(14-24,26-16(2)25)21(18,5)19(22)7-6-17(15)13-22/h14-15,17-19H,6-13H2,1-5H3/t15-,17+,18+,19+,21+,22+,23?/m1/s1.
What are the key properties of [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,9S,10R,13S,14R)-8-formyl-5,5,9,14-tetramethyl-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 140531256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).