(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol

C13H23IO — CID 95162759

IUPAC(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol
SMILESC[C@H](CI)[C@@H]1CC[C@]2(C)[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C13H23IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyMFCCXDMJEVDIKD-RXGFPQBGSA-N
MW322.23 g/mol
LogP3.63
Rot. Bonds2

About (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol

(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol (PubChem CID 95162759) has the molecular formula C13H23IO and a molecular weight of 322.23 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol
PubChem CID95162759
Molecular FormulaC13H23IO
Molecular Weight322.23 g/mol
Exact Mass322.08
IUPAC Name(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol
SMILESC[C@H](CI)[C@@H]1CC[C@]2(C)[C@@H]1CCC[C@@H]2O
InChIInChI=1S/C13H23IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyMFCCXDMJEVDIKD-RXGFPQBGSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol (CID 95162759) is (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol is C[C@H](CI)[C@@H]1CC[C@]2(C)[C@@H]1CCC[C@@H]2O.
What is the InChIKey of (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol?
The InChIKey is MFCCXDMJEVDIKD-RXGFPQBGSA-N. The full InChI is InChI=1S/C13H23IO/c1-9(8-14)10-6-7-13(2)11(10)4-3-5-12(13)15/h9-12,15H,3-8H2,1-2H3/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol has a molecular weight of 322.23 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-3a-methyl-1,2,3,4,5,6,7,7a-octahydroinden-4-ol is sourced from PubChem (CID 95162759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).