(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one

C20H30O2 — CID 118737252

IUPAC(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
SMILESC=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1
InChIKeyUZNMRHPFFCKMCN-DRWSJJBTSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one

(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one (PubChem CID 118737252) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one.

Molecular Properties

Compound Name(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
PubChem CID118737252
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one
SMILESC=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O
InChIInChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1
InChIKeyUZNMRHPFFCKMCN-DRWSJJBTSA-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 (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one with MolForge

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Related Compounds

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CID 10471963
Grandiflorolic acid
CID 433554
(1R,4R,9R,10S,11S,13S)-11-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 101831563
Tenuifolin A
CID 71577509
Oryzalic acid B
CID 131752433
Atractyligenin
CID 11045436
Inflexarabdonin I
CID 44421635
Grandifloric acid
CID 159930
CID 3036892
CID 3036892
24-Hydroxy-9,19-cyclolanost-25-en-3-one
CID 21599946
5,5-Bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
CID 23844024
methyl (1R,4S,5R,9S,10S,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 46233456

Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one?
The IUPAC name of (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one (CID 118737252) is (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one.
What is the SMILES notation for (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one?
The canonical SMILES for (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one is C=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCCC(C)(C)[C@H]4CC[C@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one?
The InChIKey is UZNMRHPFFCKMCN-DRWSJJBTSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13,15-17,22H,1,5-11H2,2-4H3/t13-,15-,16+,17-,19-,20-/m1/s1.
What are the key properties of (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one?
(1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-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 (1R,4R,9R,10S,13S,15R)-15-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-11-one is sourced from PubChem (CID 118737252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).