(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one

C20H30O2 — CID 24763478

IUPAC(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
SMILESC=C1C[C@]23C(=O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O
InChIInChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1
InChIKeyFKUNRSJLNKRKMY-QAINLGQKSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one

(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one (PubChem CID 24763478) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one.

Molecular Properties

Compound Name(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
PubChem CID24763478
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
SMILESC=C1C[C@]23C(=O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O
InChIInChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1
InChIKeyFKUNRSJLNKRKMY-QAINLGQKSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The IUPAC name of (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one (CID 24763478) is (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one.
What is the SMILES notation for (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The canonical SMILES for (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one is C=C1C[C@]23C(=O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CC[C@H]1[C@@H]3O.
What is the InChIKey of (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The InChIKey is FKUNRSJLNKRKMY-QAINLGQKSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-11-20-14(7-6-13(12)17(20)22)19(4)9-5-8-18(2,3)15(19)10-16(20)21/h13-15,17,22H,1,5-11H2,2-4H3/t13-,14-,15+,17+,19-,20-/m1/s1.
What are the key properties of (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
(1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,10R,13R,16S)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one is sourced from PubChem (CID 24763478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).