[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

C24H38O4 — CID 56945476

IUPAC[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@]1(OCOC)C3
InChIInChI=1S/C24H38O4/c1-17-13-23-11-7-19-21(3,15-27-18(2)25)9-6-10-22(19,4)20(23)8-12-24(17,14-23)28-16-26-5/h19-20H,1,6-16H2,2-5H3/t19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyKEJIXYIUQDZTEE-DAMRUUDFSA-N
MW390.56 g/mol
LogP5.26
Rot. Bonds5

About [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate

[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (PubChem CID 56945476) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID56945476
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
SMILESC=C1C[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@]1(OCOC)C3
InChIInChI=1S/C24H38O4/c1-17-13-23-11-7-19-21(3,15-27-18(2)25)9-6-10-22(19,4)20(23)8-12-24(17,14-23)28-16-26-5/h19-20H,1,6-16H2,2-5H3/t19-,20+,21+,22-,23-,24+/m1/s1
InChIKeyKEJIXYIUQDZTEE-DAMRUUDFSA-N
XLogP5.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 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
[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
CID 51357242
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
ethyl (1R,5R,9S,13S)-5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 158796320
5,9-dimethyl-14-methylidene-13-propan-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 157411109
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
[(13-aminooxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)-oxidoamino] hypoiodite
CID 163875679
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 167648672

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The IUPAC name of [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate (CID 56945476) is [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is C=C1C[C@@]23CC[C@@H]4[C@](C)(COC(C)=O)CCC[C@@]4(C)[C@@H]2CC[C@]1(OCOC)C3.
What is the InChIKey of [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
The InChIKey is KEJIXYIUQDZTEE-DAMRUUDFSA-N. The full InChI is InChI=1S/C24H38O4/c1-17-13-23-11-7-19-21(3,15-27-18(2)25)9-6-10-22(19,4)20(23)8-12-24(17,14-23)28-16-26-5/h19-20H,1,6-16H2,2-5H3/t19-,20+,21+,22-,23-,24+/m1/s1.
What are the key properties of [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate?
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate has a molecular weight of 390.56 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate is sourced from PubChem (CID 56945476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).