(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

C20H28O2 — CID 135011125

IUPAC(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
SMILESC[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@H]3O[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-14(12-21-13-15-6-4-3-5-7-15)16-8-9-17-19-18(22-19)10-11-20(16,17)2/h3-7,14,16-19H,8-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m1/s1
InChIKeyIKFLQYBAGFPVNS-UNLOAFCFSA-N
MW300.44 g/mol
LogP4.43
Rot. Bonds5

About (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

(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 (PubChem CID 135011125) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135011125
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(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
SMILESC[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@H]3O[C@H]3CC[C@]12C
InChIInChI=1S/C20H28O2/c1-14(12-21-13-15-6-4-3-5-7-15)16-8-9-17-19-18(22-19)10-11-20(16,17)2/h3-7,14,16-19H,8-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m1/s1
InChIKeyIKFLQYBAGFPVNS-UNLOAFCFSA-N
XLogP4.43
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](COCc1ccccc1)[C@H]1CC[C@H]2[C@H]3O[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IKFLQYBAGFPVNS-UNLOAFCFSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(12-21-13-15-6-4-3-5-7-15)16-8-9-17-19-18(22-19)10-11-20(16,17)2/h3-7,14,16-19H,8-13H2,1-2H3/t14-,16-,17+,18+,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.44 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).