(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione

C17H22O3 — CID 11054878

IUPAC(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione
SMILESC[C@]12CC(=O)CC(=O)[C@@H]1CC[C@H]1CC3C[C@]12CCC3=O
InChIInChI=1S/C17H22O3/c1-16-9-12(18)7-15(20)13(16)3-2-11-6-10-8-17(11,16)5-4-14(10)19/h10-11,13H,2-9H2,1H3/t10?,11-,13-,16-,17+/m0/s1
InChIKeyDYHUQRKYMAPECS-VLDWGRKISA-N
MW274.36 g/mol
LogP2.71
Rot. Bonds

About (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione

(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione (PubChem CID 11054878) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione.

Molecular Properties

Compound Name(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione
PubChem CID11054878
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione
SMILESC[C@]12CC(=O)CC(=O)[C@@H]1CC[C@H]1CC3C[C@]12CCC3=O
InChIInChI=1S/C17H22O3/c1-16-9-12(18)7-15(20)13(16)3-2-11-6-10-8-17(11,16)5-4-14(10)19/h10-11,13H,2-9H2,1H3/t10?,11-,13-,16-,17+/m0/s1
InChIKeyDYHUQRKYMAPECS-VLDWGRKISA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,7R,10S)-6-methoxy-2-methyltetracyclo[10.3.1.01,10.02,7]hexadec-5-ene-4,13-dione
CID 11781200
tricyclo[6.3.1.01,6]dodecan-9-one
CID 130036870
2,6,6-trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
CID 74318302
(1'S,5'S)-5,5-dimethylspiro[1,3-dioxane-2,6'-bicyclo[3.3.1]nonane]-2'-one
CID 10490127
(5S)-3-methyl-6-oxobicyclo[3.3.1]nonane-3-carbaldehyde
CID 163546400
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 58065052
(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
(1S,2S,6R,7R,12R,13R)-13-hydroxy-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecan-5-one
CID 10882274
(1S,7R,8R)-5,5,8-trimethyltricyclo[5.4.0.01,8]undecan-10-one
CID 11469821
4-fluoro-5,5-dimethylcyclohexane-1,3-dione
CID 14326953
(4S,7S,11R)-5,11-dimethyltetracyclo[5.3.1.11,4.05,11]dodecan-8-one
CID 135044248

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione?
The IUPAC name of (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione (CID 11054878) is (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione.
What is the SMILES notation for (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione?
The canonical SMILES for (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione is C[C@]12CC(=O)CC(=O)[C@@H]1CC[C@H]1CC3C[C@]12CCC3=O.
What is the InChIKey of (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione?
The InChIKey is DYHUQRKYMAPECS-VLDWGRKISA-N. The full InChI is InChI=1S/C17H22O3/c1-16-9-12(18)7-15(20)13(16)3-2-11-6-10-8-17(11,16)5-4-14(10)19/h10-11,13H,2-9H2,1H3/t10?,11-,13-,16-,17+/m0/s1.
What are the key properties of (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione?
(1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione has a molecular weight of 274.36 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10S)-2-methyltetracyclo[10.3.1.01,10.02,7]hexadecane-4,6,13-trione is sourced from PubChem (CID 11054878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).