(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one

C19H34O2Si — CID 146019010

IUPAC(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](OCC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1C2)(C(C)C)C(C)C
InChIInChI=1S/C19H34O2Si/c1-13(2)22(14(3)4,15(5)6)21-10-9-18-17-8-7-16(11-17)12-19(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18-/m0/s1
InChIKeyMPAOXIFOAZMUDG-KSZLIROESA-N
MW322.57 g/mol
LogP5.35
Rot. Bonds7

About (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one

(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one (PubChem CID 146019010) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one
PubChem CID146019010
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)[Si](OCC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1C2)(C(C)C)C(C)C
InChIInChI=1S/C19H34O2Si/c1-13(2)22(14(3)4,15(5)6)21-10-9-18-17-8-7-16(11-17)12-19(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18-/m0/s1
InChIKeyMPAOXIFOAZMUDG-KSZLIROESA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.35
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

(1S,2S,5S)-2-tri(propan-2-yl)silyloxybicyclo[3.2.1]oct-6-en-3-one
CID 101073665
2-bicyclo[2.2.1]hept-5-enylmethoxy-tri(propan-2-yl)silane
CID 100919043
2-cyclobutylethoxy-tri(propan-2-yl)silane
CID 173117664
4-propan-2-ylbicyclo[3.2.1]oct-2-en-6-one
CID 13347957
(4S)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 11817669
ethyl (2E)-2-[2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropylidene]acetate
CID 15272337
ethyl (2Z)-2-[2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropylidene]acetate;ethyl (2E)-2-[2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropylidene]acetate
CID 146018991
(4S)-bicyclo[2.2.1]hept-5-en-2-one
CID 139246523
trans-(1S,2S)-1-(cyclopenten-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 134931231
2-bicyclo[2.2.1]hept-5-enylmethyl-ethoxy-di(propan-2-yl)silane
CID 22229016
(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
(2S,5S,6S)-5-methyl-2-[(2S)-2-[(1R,2R)-2-methylcyclopropyl]-2-tri(propan-2-yl)silyloxyethyl]-6-[2-tri(propan-2-yl)silyloxyethyl]-1,3-dioxan-4-one
CID 11846915

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one (CID 146019010) is (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one is CC(C)[Si](OCC[C@@H]1C(=O)C[C@H]2C=C[C@@H]1C2)(C(C)C)C(C)C.
What is the InChIKey of (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is MPAOXIFOAZMUDG-KSZLIROESA-N. The full InChI is InChI=1S/C19H34O2Si/c1-13(2)22(14(3)4,15(5)6)21-10-9-18-17-8-7-16(11-17)12-19(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18-/m0/s1.
What are the key properties of (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 322.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[2-tri(propan-2-yl)silyloxyethyl]bicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 146019010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).