(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one

C28H42O2Si — CID 11080656

IUPAC(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one
SMILESCC(C)[Si](OC[C@@H]1C[C@H]2C=C[C@@H](c3ccccc3)[C@@H]3C(=O)CC[C@H]1[C@@H]32)(C(C)C)C(C)C
InChIInChI=1S/C28H42O2Si/c1-18(2)31(19(3)4,20(5)6)30-17-23-16-22-12-13-24(21-10-8-7-9-11-21)28-26(29)15-14-25(23)27(22)28/h7-13,18-20,22-25,27-28H,14-17H2,1-6H3/t22-,23+,24+,25-,27+,28-/m1/s1
InChIKeyLVNIREAHJXAELU-YTSCMWCKSA-N
MW438.73 g/mol
LogP7.38
Rot. Bonds7

About (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one

(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one (PubChem CID 11080656) has the molecular formula C28H42O2Si and a molecular weight of 438.73 g/mol. Its IUPAC name is (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one.

Molecular Properties

Compound Name(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one
PubChem CID11080656
Molecular FormulaC28H42O2Si
Molecular Weight438.73 g/mol
Exact Mass438.30
IUPAC Name(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one
SMILESCC(C)[Si](OC[C@@H]1C[C@H]2C=C[C@@H](c3ccccc3)[C@@H]3C(=O)CC[C@H]1[C@@H]32)(C(C)C)C(C)C
InChIInChI=1S/C28H42O2Si/c1-18(2)31(19(3)4,20(5)6)30-17-23-16-22-12-13-24(21-10-8-7-9-11-21)28-26(29)15-14-25(23)27(22)28/h7-13,18-20,22-25,27-28H,14-17H2,1-6H3/t22-,23+,24+,25-,27+,28-/m1/s1
InChIKeyLVNIREAHJXAELU-YTSCMWCKSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.73
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]hept-5-enylmethoxy-tri(propan-2-yl)silane
CID 100919043
(1R,5R,6R)-6-phenylbicyclo[3.1.0]hexan-2-one
CID 11147997
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
[(1S,2R,3S)-2-phenyl-3-[tri(propan-2-yl)silyloxymethyl]cyclopropyl]methanol
CID 134999545
(1R,5S,6R)-6-(methoxymethyl)bicyclo[3.1.0]hexan-2-one
CID 124585030
4-ethyl-2-phenylcyclohexan-1-one
CID 156783397
(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 66786814
(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one
CID 146019010
[(2R,3R,4R)-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-2-yl]methoxy-tri(propan-2-yl)silane
CID 10885348
[(2S,3S,4S,5R)-4,5-dibenzoyloxy-2-[tri(propan-2-yl)silyloxymethyl]oxolan-3-yl] benzoate
CID 11082658
methyl (1S,3R,3aS,6aR)-6-oxo-1-phenyl-2,3,3a,4,5,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 11414259
4-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]cyclohexan-1-one
CID 59417572

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one?
The IUPAC name of (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one (CID 11080656) is (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one.
What is the SMILES notation for (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one?
The canonical SMILES for (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one is CC(C)[Si](OC[C@@H]1C[C@H]2C=C[C@@H](c3ccccc3)[C@@H]3C(=O)CC[C@H]1[C@@H]32)(C(C)C)C(C)C.
What is the InChIKey of (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one?
The InChIKey is LVNIREAHJXAELU-YTSCMWCKSA-N. The full InChI is InChI=1S/C28H42O2Si/c1-18(2)31(19(3)4,20(5)6)30-17-23-16-22-12-13-24(21-10-8-7-9-11-21)28-26(29)15-14-25(23)27(22)28/h7-13,18-20,22-25,27-28H,14-17H2,1-6H3/t22-,23+,24+,25-,27+,28-/m1/s1.
What are the key properties of (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one?
(2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one has a molecular weight of 438.73 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5aR,6R,8aS,8bS)-6-phenyl-2-[tri(propan-2-yl)silyloxymethyl]-2,3,3a,4,5a,6,8a,8b-octahydro-1H-acenaphthylen-5-one is sourced from PubChem (CID 11080656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).