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

C20H30O2 — CID 23656462

IUPAC(1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H30O2/c1-15(13-22-14-16-7-4-3-5-8-16)17-10-11-18-19(21)9-6-12-20(17,18)2/h3-5,7-8,15,17-19,21H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyMWNGDYFKSLBWHL-LFZDHENXSA-N
MW302.46 g/mol
LogP4.42
Rot. Bonds5

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

(1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 23656462) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID23656462
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESC[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C20H30O2/c1-15(13-22-14-16-7-4-3-5-8-16)17-10-11-18-19(21)9-6-12-20(17,18)2/h3-5,7-8,15,17-19,21H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-/m1/s1
InChIKeyMWNGDYFKSLBWHL-LFZDHENXSA-N
XLogP4.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 23656462) is (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is C[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is MWNGDYFKSLBWHL-LFZDHENXSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(13-22-14-16-7-4-3-5-8-16)17-10-11-18-19(21)9-6-12-20(17,18)2/h3-5,7-8,15,17-19,21H,6,9-14H2,1-2H3/t15-,17-,18+,19+,20-/m1/s1.
What are the key properties of (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 302.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,7aR)-7a-methyl-1-[(2S)-1-phenylmethoxypropan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 23656462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).