(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione

C20H30O2 — CID 101079462

IUPAC(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3=O
InChIInChI=1S/C20H30O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15-,19+,20-/m1/s1
InChIKeyGPFAZXBKURLIAB-POLNXRMTSA-N
MW302.46 g/mol
LogP4.41
Rot. Bonds

About (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione

(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione (PubChem CID 101079462) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione.

Molecular Properties

Compound Name(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione
PubChem CID101079462
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione
SMILESC[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3=O
InChIInChI=1S/C20H30O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15-,19+,20-/m1/s1
InChIKeyGPFAZXBKURLIAB-POLNXRMTSA-N
XLogP4.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione with MolForge

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Related Compounds

(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066
2-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162936021
(1S,1'S,3aS,4R,6'S,7aR,9'R,10'R)-1-methoxy-7a,10'-dimethylspiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
CID 101270563
(1R,4S,6R,9R,10S,13R,14R)-6-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14635518
(4S,10R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-16-one
CID 135067288
methyl (1S,2S,4S,5R,9R,10S,13R,14R)-2-fluoro-5,9,14-trimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 100994861
6,6,9a-trimethyl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 140589212
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-9-one
CID 102214641
(2S,3aR,4'S,5aS,9aS,9bR)-3a,4',6,6,9a-pentamethylspiro[1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5'-oxolane]-2'-one
CID 101289579
(1S,4S,9S,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 68662989

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione?
The IUPAC name of (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione (CID 101079462) is (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione.
What is the SMILES notation for (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione?
The canonical SMILES for (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione is C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3=O.
What is the InChIKey of (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione?
The InChIKey is GPFAZXBKURLIAB-POLNXRMTSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-13-6-7-14-19(4)9-5-8-18(2,3)15(19)10-16(21)20(14,11-13)17(12)22/h12-15H,5-11H2,1-4H3/t12-,13-,14+,15-,19+,20-/m1/s1.
What are the key properties of (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione?
(1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione has a molecular weight of 302.46 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-dione is sourced from PubChem (CID 101079462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).