(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one

C15H23IO3 — CID 138981204

IUPAC(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCOC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C(I)=CC[C@]12C
InChIInChI=1S/C15H23IO3/c1-9(14(18-3)19-4)10-5-6-11-13(17)12(16)7-8-15(10,11)2/h7,9-11,14H,5-6,8H2,1-4H3/t9-,10+,11-,15+/m0/s1
InChIKeyKCSQGCMOIPTDSL-BQVMBELUSA-N
MW378.25 g/mol
LogP3.57
Rot. Bonds4

About (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one

(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one (PubChem CID 138981204) has the molecular formula C15H23IO3 and a molecular weight of 378.25 g/mol. Its IUPAC name is (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
PubChem CID138981204
Molecular FormulaC15H23IO3
Molecular Weight378.25 g/mol
Exact Mass378.07
IUPAC Name(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
SMILESCOC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C(I)=CC[C@]12C
InChIInChI=1S/C15H23IO3/c1-9(14(18-3)19-4)10-5-6-11-13(17)12(16)7-8-15(10,11)2/h7,9-11,14H,5-6,8H2,1-4H3/t9-,10+,11-,15+/m0/s1
InChIKeyKCSQGCMOIPTDSL-BQVMBELUSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-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

(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 163679039
(1R,5R,7R)-5-[2-(methoxymethoxy)ethyl]-7-methylbicyclo[3.2.1]oct-3-en-2-one
CID 11127947
(1R,5R,7S)-5-[2-(methoxymethoxy)ethyl]-7-methylbicyclo[3.2.1]oct-3-en-2-one
CID 11746268
(1R,5R)-5-[2-(methoxymethoxy)ethyl]-1,7-dimethylbicyclo[3.2.1]oct-3-en-2-one
CID 11791250
4-(4,4-dimethoxybutyl)-1,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 112475378

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The IUPAC name of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one (CID 138981204) is (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one is COC(OC)[C@@H](C)[C@H]1CC[C@H]2C(=O)C(I)=CC[C@]12C.
What is the InChIKey of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
The InChIKey is KCSQGCMOIPTDSL-BQVMBELUSA-N. The full InChI is InChI=1S/C15H23IO3/c1-9(14(18-3)19-4)10-5-6-11-13(17)12(16)7-8-15(10,11)2/h7,9-11,14H,5-6,8H2,1-4H3/t9-,10+,11-,15+/m0/s1.
What are the key properties of (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one?
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one has a molecular weight of 378.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-5-iodo-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 138981204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).