1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one

C18H32O2Si — CID 101162092

IUPAC1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C18H32O2Si/c1-8-9-10-15(19)18(20-21(5,6)7)13-14-11-12-17(18,4)16(14,2)3/h8,14H,1,9-13H2,2-7H3/t14-,17-,18+/m1/s1
InChIKeyPODUCQIFRDBCHD-OLMNPRSZSA-N
MW308.54 g/mol
LogP4.96
Rot. Bonds6

About 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one

1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one (PubChem CID 101162092) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one
PubChem CID101162092
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one
SMILESC=CCCC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C18H32O2Si/c1-8-9-10-15(19)18(20-21(5,6)7)13-14-11-12-17(18,4)16(14,2)3/h8,14H,1,9-13H2,2-7H3/t14-,17-,18+/m1/s1
InChIKeyPODUCQIFRDBCHD-OLMNPRSZSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.96
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 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one?
The IUPAC name of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one (CID 101162092) is 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one.
What is the SMILES notation for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one?
The canonical SMILES for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one is C=CCCC(=O)[C@@]1(O[Si](C)(C)C)C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one?
The InChIKey is PODUCQIFRDBCHD-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-8-9-10-15(19)18(20-21(5,6)7)13-14-11-12-17(18,4)16(14,2)3/h8,14H,1,9-13H2,2-7H3/t14-,17-,18+/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one?
1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one has a molecular weight of 308.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-1,7,7-trimethyl-2-trimethylsilyloxy-2-bicyclo[2.2.1]heptanyl]pent-4-en-1-one is sourced from PubChem (CID 101162092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).