(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

C20H30O2 — CID 71717074

IUPAC(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O
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/h13-16,21H,1,5-11H2,2-4H3/t13-,14-,15+,16-,19-,20+/m0/s1
InChIKeyIFUJUCUWCLVMER-VNXBCOTQSA-N
MW302.46 g/mol
LogP4.13
Rot. Bonds

About (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (PubChem CID 71717074) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.

Molecular Properties

Compound Name(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID71717074
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
SMILESC=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O
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/h13-16,21H,1,5-11H2,2-4H3/t13-,14-,15+,16-,19-,20+/m0/s1
InChIKeyIFUJUCUWCLVMER-VNXBCOTQSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The IUPAC name of (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one (CID 71717074) is (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one.
What is the SMILES notation for (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The canonical SMILES for (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1C[C@@H]3O.
What is the InChIKey of (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
The InChIKey is IFUJUCUWCLVMER-VNXBCOTQSA-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/h13-16,21H,1,5-11H2,2-4H3/t13-,14-,15+,16-,19-,20+/m0/s1.
What are the key properties of (1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one?
(1R,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-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,2S,4R,9R,10S,13S)-2-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one is sourced from PubChem (CID 71717074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).