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

C21H30O2 — CID 11141565

IUPAC(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
SMILESC[C@H](CC=O)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C
InChIInChI=1S/C21H30O2/c1-16(12-14-22)18-10-11-19-20(9-6-13-21(18,19)2)23-15-17-7-4-3-5-8-17/h3-5,7-8,14,16,18-20H,6,9-13,15H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1
InChIKeyNBJPCVFNTDYOIG-BVJIBDCISA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds6

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

(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal (PubChem CID 11141565) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal.

Molecular Properties

Compound Name(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
PubChem CID11141565
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
SMILESC[C@H](CC=O)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C
InChIInChI=1S/C21H30O2/c1-16(12-14-22)18-10-11-19-20(9-6-13-21(18,19)2)23-15-17-7-4-3-5-8-17/h3-5,7-8,14,16,18-20H,6,9-13,15H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1
InChIKeyNBJPCVFNTDYOIG-BVJIBDCISA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,4R,7aS)-1-[(2R)-1-iodopropan-2-yl]-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroindene
CID 133268447
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]butoxy]-tert-butyl-diphenylsilane
CID 10370431
(3R)-3-[(3aR,4S,7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal
CID 140609927
(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
[(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
[(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
[(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,7aR)-1-[(2S,6S)-6-hydroxyhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl] benzoate
CID 91320457
(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
[(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal?
The IUPAC name of (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal (CID 11141565) is (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal.
What is the SMILES notation for (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal?
The canonical SMILES for (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal is C[C@H](CC=O)[C@H]1CC[C@H]2[C@@H](OCc3ccccc3)CCC[C@]12C.
What is the InChIKey of (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal?
The InChIKey is NBJPCVFNTDYOIG-BVJIBDCISA-N. The full InChI is InChI=1S/C21H30O2/c1-16(12-14-22)18-10-11-19-20(9-6-13-21(18,19)2)23-15-17-7-4-3-5-8-17/h3-5,7-8,14,16,18-20H,6,9-13,15H2,1-2H3/t16-,18-,19+,20+,21-/m1/s1.
What are the key properties of (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal?
(3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal has a molecular weight of 314.47 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1R,3aR,4S,7aR)-7a-methyl-4-phenylmethoxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butanal is sourced from PubChem (CID 11141565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).