[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate

C23H32O3 — CID 25019752

IUPAC[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate
SMILESC=C1C=C2[C@]3(C[C@@H]1C(=C)[C@H]3OC(C)=O)C[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C23H32O3/c1-13-10-18-22(6)9-7-8-21(4,5)19(22)17(25)12-23(18)11-16(13)14(2)20(23)26-15(3)24/h10,16-17,19-20,25H,1-2,7-9,11-12H2,3-6H3/t16-,17-,19+,20+,22-,23-/m0/s1
InChIKeySUKUJGDYDXGAGT-BFPTVKGUSA-N
MW356.51 g/mol
LogP4.57
Rot. Bonds1

About [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate

[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate (PubChem CID 25019752) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate.

Molecular Properties

Compound Name[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate
PubChem CID25019752
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate
SMILESC=C1C=C2[C@]3(C[C@@H]1C(=C)[C@H]3OC(C)=O)C[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C
InChIInChI=1S/C23H32O3/c1-13-10-18-22(6)9-7-8-21(4,5)19(22)17(25)12-23(18)11-16(13)14(2)20(23)26-15(3)24/h10,16-17,19-20,25H,1-2,7-9,11-12H2,3-6H3/t16-,17-,19+,20+,22-,23-/m0/s1
InChIKeySUKUJGDYDXGAGT-BFPTVKGUSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate with MolForge

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Related Compounds

(3-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162986684
[(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
[4-(5-acetyloxy-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-4-yl)-6,6,9a-trimethyl-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e][2]benzofuran-5-yl] acetate
CID 162898107
[(1S,3S,4R,9R,10S,13S)-5,5,9-trimethyl-14-methylidene-11,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 10247836
15-acetyloxy-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-9-carboxylic acid
CID 163073034
(10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl) acetate
CID 73085132
[(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
[(1R,2R,4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-1-(2-oxoethyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 15481336
[(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
[(1R,3S,5R,7R,8R,9R,10S,18R)-7,10-diacetyloxy-9,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
CID 58610560
dimethyl 2-[2-[(1R,2R,4S,4aS,8aS)-2-acetyloxy-4-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]propanedioate
CID 102217379

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate?
The IUPAC name of [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate (CID 25019752) is [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate.
What is the SMILES notation for [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate?
The canonical SMILES for [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate is C=C1C=C2[C@]3(C[C@@H]1C(=C)[C@H]3OC(C)=O)C[C@H](O)[C@@H]1C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate?
The InChIKey is SUKUJGDYDXGAGT-BFPTVKGUSA-N. The full InChI is InChI=1S/C23H32O3/c1-13-10-18-22(6)9-7-8-21(4,5)19(22)17(25)12-23(18)11-16(13)14(2)20(23)26-15(3)24/h10,16-17,19-20,25H,1-2,7-9,11-12H2,3-6H3/t16-,17-,19+,20+,22-,23-/m0/s1.
What are the key properties of [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate?
[(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate has a molecular weight of 356.51 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R,9R,13S,15R)-3-hydroxy-5,5,9-trimethyl-12,14-dimethylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadec-10-enyl] acetate is sourced from PubChem (CID 25019752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).