(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

C20H32O — CID 68663374

IUPAC(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3
InChIInChI=1S/C20H32O/c1-13-11-20-10-7-15-18(2,3)17(21)8-9-19(15,4)16(20)6-5-14(13)12-20/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,19+,20+/m1/s1
InChIKeyHRNOYIAGMCQNIF-YSBNHYEQSA-N
MW288.47 g/mol
LogP5.23
Rot. Bonds

About (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one

(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (PubChem CID 68663374) has the molecular formula C20H32O and a molecular weight of 288.47 g/mol. Its IUPAC name is (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.

Molecular Properties

Compound Name(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
PubChem CID68663374
Molecular FormulaC20H32O
Molecular Weight288.47 g/mol
Exact Mass288.25
IUPAC Name(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
SMILESC[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3
InChIInChI=1S/C20H32O/c1-13-11-20-10-7-15-18(2,3)17(21)8-9-19(15,4)16(20)6-5-14(13)12-20/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,19+,20+/m1/s1
InChIKeyHRNOYIAGMCQNIF-YSBNHYEQSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The IUPAC name of (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one (CID 68663374) is (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one.
What is the SMILES notation for (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The canonical SMILES for (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is C[C@@H]1C[C@]23CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@H]1C3.
What is the InChIKey of (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
The InChIKey is HRNOYIAGMCQNIF-YSBNHYEQSA-N. The full InChI is InChI=1S/C20H32O/c1-13-11-20-10-7-15-18(2,3)17(21)8-9-19(15,4)16(20)6-5-14(13)12-20/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16-,19+,20+/m1/s1.
What are the key properties of (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one?
(1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one has a molecular weight of 288.47 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one is sourced from PubChem (CID 68663374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).