(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one

C22H36O2Si — CID 164676044

IUPAC(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one
SMILESCC1=C[C@@]2(C)C(=O)[C@]3(C)[C@H](C(C)=C2O[Si](C(C)C)(C(C)C)C(C)C)[C@H]13
InChIInChI=1S/C22H36O2Si/c1-12(2)25(13(3)4,14(5)6)24-19-16(8)18-17-15(7)11-21(19,9)20(23)22(17,18)10/h11-14,17-18H,1-10H3/t17-,18+,21+,22-/m0/s1
InChIKeyMCSPZLUZKBGWSO-KKXYHZGYSA-N
MW360.61 g/mol
LogP6.25
Rot. Bonds5

About (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one

(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one (PubChem CID 164676044) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one.

Molecular Properties

Compound Name(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one
PubChem CID164676044
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one
SMILESCC1=C[C@@]2(C)C(=O)[C@]3(C)[C@H](C(C)=C2O[Si](C(C)C)(C(C)C)C(C)C)[C@H]13
InChIInChI=1S/C22H36O2Si/c1-12(2)25(13(3)4,14(5)6)24-19-16(8)18-17-15(7)11-21(19,9)20(23)22(17,18)10/h11-14,17-18H,1-10H3/t17-,18+,21+,22-/m0/s1
InChIKeyMCSPZLUZKBGWSO-KKXYHZGYSA-N
XLogP6.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one?
The IUPAC name of (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one (CID 164676044) is (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one.
What is the SMILES notation for (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one?
The canonical SMILES for (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one is CC1=C[C@@]2(C)C(=O)[C@]3(C)[C@H](C(C)=C2O[Si](C(C)C)(C(C)C)C(C)C)[C@H]13.
What is the InChIKey of (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one?
The InChIKey is MCSPZLUZKBGWSO-KKXYHZGYSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-12(2)25(13(3)4,14(5)6)24-19-16(8)18-17-15(7)11-21(19,9)20(23)22(17,18)10/h11-14,17-18H,1-10H3/t17-,18+,21+,22-/m0/s1.
What are the key properties of (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one?
(1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one has a molecular weight of 360.61 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R)-1,3,5,7-tetramethyl-4-tri(propan-2-yl)silyloxytricyclo[3.3.1.02,8]nona-3,6-dien-9-one is sourced from PubChem (CID 164676044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).