(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene

C20H29IO — CID 133268447

IUPAC(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@@H](CI)[C@@H]1CCC2[C@H](OCc3ccccc3)CCC[C@]21C
InChIInChI=1S/C20H29IO/c1-15(13-21)17-10-11-18-19(9-6-12-20(17,18)2)22-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3/t15-,17-,18?,19+,20-/m0/s1
InChIKeyRZSSGHBWFWDOMC-GGUHUXNSSA-N
MW412.36 g/mol
LogP5.86
Rot. Bonds5

About (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene

(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 133268447) has the molecular formula C20H29IO and a molecular weight of 412.36 g/mol. Its IUPAC name is (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

Compound Name(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
PubChem CID133268447
Molecular FormulaC20H29IO
Molecular Weight412.36 g/mol
Exact Mass412.13
IUPAC Name(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
SMILESC[C@@H](CI)[C@@H]1CCC2[C@H](OCc3ccccc3)CCC[C@]21C
InChIInChI=1S/C20H29IO/c1-15(13-21)17-10-11-18-19(9-6-12-20(17,18)2)22-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3/t15-,17-,18?,19+,20-/m0/s1
InChIKeyRZSSGHBWFWDOMC-GGUHUXNSSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene with MolForge

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Launch Full Analysis

Related Compounds

2-(7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propan-1-ol
CID 139704667
(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 11141565
[(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butoxy]-tert-butyl-diphenylsilane
CID 10370431
(4S,6R)-6-[(4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methyl-4-trimethylsilylhept-1-en-4-ol
CID 10972276
tert-butyl-[[(4S)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy]-dimethylsilane
CID 58672922
(1R,3aS,4S,7aS)-1-[(2R)-4-(benzenesulfonyl)butan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene;(1R,3aS,4S,7aS)-1-[(2S)-1-iodopropan-2-yl]-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroindene
CID 159562349
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;[(1R,3aR,4S,7aR)-1-[(2S)-1-iodopropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane;imino-methyl-oxo-phenyl-λ6-sulfane;sulfane
CID 161353276
[(1R,3aR,7aR)-1-[(2R)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 59979212
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
(1aS,3aR,4R,6aR,6bR)-3a-methyl-4-[(2S)-1-phenylmethoxypropan-2-yl]-1a,2,3,4,5,6,6a,6b-octahydroindeno[4,5-b]oxirene
CID 135011125
[(3aR,4S,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 70991637
[(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]oxy-triethylsilane
CID 58696807

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene?
The IUPAC name of (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene (CID 133268447) is (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene.
What is the SMILES notation for (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene?
The canonical SMILES for (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene is C[C@@H](CI)[C@@H]1CCC2[C@H](OCc3ccccc3)CCC[C@]21C.
What is the InChIKey of (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene?
The InChIKey is RZSSGHBWFWDOMC-GGUHUXNSSA-N. The full InChI is InChI=1S/C20H29IO/c1-15(13-21)17-10-11-18-19(9-6-12-20(17,18)2)22-14-16-7-4-3-5-8-16/h3-5,7-8,15,17-19H,6,9-14H2,1-2H3/t15-,17-,18?,19+,20-/m0/s1.
What are the key properties of (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene?
(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 412.36 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 133268447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).