1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone

C11H18O2 — CID 130918400

IUPAC1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
SMILESO=C(CO)[C@H]1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O2/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10/h8-10,12H,1-7H2/t8-,9-,10+/m1/s1
InChIKeyPEJAFOACLTXRIM-BBBLOLIVSA-N
MW182.26 g/mol
LogP1.76
Rot. Bonds2

About 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone

1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone (PubChem CID 130918400) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
PubChem CID130918400
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone
SMILESO=C(CO)[C@H]1CC[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H18O2/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10/h8-10,12H,1-7H2/t8-,9-,10+/m1/s1
InChIKeyPEJAFOACLTXRIM-BBBLOLIVSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-hydroxyethanone
CID 24975216
2-hydroxy-1-[5-(2-hydroxyacetyl)-2-bicyclo[2.2.2]octanyl]ethanone
CID 118500429
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]ethanone
CID 177221987
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-4-(2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulen-8-yl)butane-1,4-dione
CID 90919101
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 141412102
(1R,2R,7R)-bicyclo[5.2.0]nonane-2-carboxamide
CID 125180717
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylic acid;manganese
CID 70185276
2,6-bis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)hex-1-ene-1,6-dione
CID 91409531
[(1R,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]methanol
CID 130831326
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-9-cycloheptylnonane-1,8-dione
CID 91040441
cis-(1S,2R)-2-cyclohexylcyclopropane-1-carboxylic acid
CID 12992914
1-(2-cyclopentylcyclopropyl)ethanone
CID 62313246

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone (CID 130918400) is 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone is O=C(CO)[C@H]1CC[C@H]2CCCC[C@H]21.
What is the InChIKey of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone?
The InChIKey is PEJAFOACLTXRIM-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H18O2/c12-7-11(13)10-6-5-8-3-1-2-4-9(8)10/h8-10,12H,1-7H2/t8-,9-,10+/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone?
1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone has a molecular weight of 182.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 130918400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).