1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone

C15H26O3 — CID 11459477

IUPAC1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O
InChIInChI=1S/C15H26O3/c1-10(16)12-6-8-14(4)7-5-11(13(2,3)17)9-15(12,14)18/h11-12,17-18H,5-9H2,1-4H3/t11-,12-,14+,15+/m1/s1
InChIKeyBSPVDTQHKDDPRO-UXOAXIEHSA-N
MW254.37 g/mol
LogP2.29
Rot. Bonds2

About 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone

1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (PubChem CID 11459477) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
PubChem CID11459477
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O
InChIInChI=1S/C15H26O3/c1-10(16)12-6-8-14(4)7-5-11(13(2,3)17)9-15(12,14)18/h11-12,17-18H,5-9H2,1-4H3/t11-,12-,14+,15+/m1/s1
InChIKeyBSPVDTQHKDDPRO-UXOAXIEHSA-N
XLogP2.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The IUPAC name of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone (CID 11459477) is 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The canonical SMILES for 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is CC(=O)[C@H]1CC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@]12O.
What is the InChIKey of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
The InChIKey is BSPVDTQHKDDPRO-UXOAXIEHSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(16)12-6-8-14(4)7-5-11(13(2,3)17)9-15(12,14)18/h11-12,17-18H,5-9H2,1-4H3/t11-,12-,14+,15+/m1/s1.
What are the key properties of 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone?
1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone has a molecular weight of 254.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,6R,7aS)-7a-hydroxy-6-(2-hydroxypropan-2-yl)-3a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]ethanone is sourced from PubChem (CID 11459477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).