(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one

C19H28O3 — CID 89220434

IUPAC(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one
SMILESC[C@]12CC[C@@H]3C[C@H]1CCC1C4CCC(=O)[C@@]4(C)CC[C@@]12OO3
InChIInChI=1S/C19H28O3/c1-17-9-10-19-15(14(17)5-6-16(17)20)4-3-12-11-13(21-22-19)7-8-18(12,19)2/h12-15H,3-11H2,1-2H3/t12-,13-,14?,15?,17+,18+,19-/m1/s1
InChIKeyBGLWZPROGPUUAK-SQBZPAJGSA-N
MW304.43 g/mol
LogP4.05
Rot. Bonds

About (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one

(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one (PubChem CID 89220434) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one.

Molecular Properties

Compound Name(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one
PubChem CID89220434
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one
SMILESC[C@]12CC[C@@H]3C[C@H]1CCC1C4CCC(=O)[C@@]4(C)CC[C@@]12OO3
InChIInChI=1S/C19H28O3/c1-17-9-10-19-15(14(17)5-6-16(17)20)4-3-12-11-13(21-22-19)7-8-18(12,19)2/h12-15H,3-11H2,1-2H3/t12-,13-,14?,15?,17+,18+,19-/m1/s1
InChIKeyBGLWZPROGPUUAK-SQBZPAJGSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one 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

(1S,2S,5S,7S,10S,11S,15S,17S)-5-hydroxy-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecan-14-one
CID 74765910
(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 155395403
(1R,2S,5S,7R,8S,10S,11S,15S)-8-hydroxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 125028098
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586
(1S,2S,7S,10S,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-5,14-dione
CID 11500437
(1S,2R,8R,10R,11S,15S)-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-14-one
CID 102484521
(3R,10S)-10,13-dimethyl-3-nitroso-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163908363
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(8R,9S,10S,13S,14S)-3-bromo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69103388
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-sulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54293508

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one?
The IUPAC name of (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one (CID 89220434) is (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one.
What is the SMILES notation for (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one?
The canonical SMILES for (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one is C[C@]12CC[C@@H]3C[C@H]1CCC1C4CCC(=O)[C@@]4(C)CC[C@@]12OO3.
What is the InChIKey of (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one?
The InChIKey is BGLWZPROGPUUAK-SQBZPAJGSA-N. The full InChI is InChI=1S/C19H28O3/c1-17-9-10-19-15(14(17)5-6-16(17)20)4-3-12-11-13(21-22-19)7-8-18(12,19)2/h12-15H,3-11H2,1-2H3/t12-,13-,14?,15?,17+,18+,19-/m1/s1.
What are the key properties of (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one?
(1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one has a molecular weight of 304.43 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7S,15R,16S)-7,16-dimethyl-2,3-dioxapentacyclo[13.3.1.04,12.04,16.07,11]nonadecan-8-one is sourced from PubChem (CID 89220434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).