(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol

C13H26O2Si — CID 11139315

IUPAC(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol
SMILESCC1(C)[C@@H]2C[C@@H](O[Si](C)(C)C)[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C13H26O2Si/c1-12(2)9-7-11(15-16(4,5)6)13(3,14)8-10(9)12/h9-11,14H,7-8H2,1-6H3/t9-,10+,11-,13+/m1/s1
InChIKeyHQNKDOYHXFEJJR-XZUYRWCXSA-N
MW242.43 g/mol
LogP3.02
Rot. Bonds2

About (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol

(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol (PubChem CID 11139315) has the molecular formula C13H26O2Si and a molecular weight of 242.43 g/mol. Its IUPAC name is (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol
PubChem CID11139315
Molecular FormulaC13H26O2Si
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Name(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol
SMILESCC1(C)[C@@H]2C[C@@H](O[Si](C)(C)C)[C@@](C)(O)C[C@@H]21
InChIInChI=1S/C13H26O2Si/c1-12(2)9-7-11(15-16(4,5)6)13(3,14)8-10(9)12/h9-11,14H,7-8H2,1-6H3/t9-,10+,11-,13+/m1/s1
InChIKeyHQNKDOYHXFEJJR-XZUYRWCXSA-N
XLogP3.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol?
The IUPAC name of (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol (CID 11139315) is (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol is CC1(C)[C@@H]2C[C@@H](O[Si](C)(C)C)[C@@](C)(O)C[C@@H]21.
What is the InChIKey of (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol?
The InChIKey is HQNKDOYHXFEJJR-XZUYRWCXSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-12(2)9-7-11(15-16(4,5)6)13(3,14)8-10(9)12/h9-11,14H,7-8H2,1-6H3/t9-,10+,11-,13+/m1/s1.
What are the key properties of (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol?
(1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol has a molecular weight of 242.43 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R)-3,7,7-trimethyl-4-trimethylsilyloxybicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 11139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).