cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one

C21H38O3Si — CID 11164481

IUPACcis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H38O3Si/c1-15-17(12-13-18(22)16-10-8-7-9-11-16)20(14-19(15)23)24-25(5,6)21(2,3)4/h16-18,20,22H,1,7-14H2,2-6H3/t17-,18-,20-/m1/s1
InChIKeyKDWGLUVYPLHIQS-QWFCFKBJSA-N
MW366.62 g/mol
LogP5.24
Rot. Bonds6

About cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one

cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one (PubChem CID 11164481) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one
PubChem CID11164481
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namecis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](O)C1CCCCC1
InChIInChI=1S/C21H38O3Si/c1-15-17(12-13-18(22)16-10-8-7-9-11-16)20(14-19(15)23)24-25(5,6)21(2,3)4/h16-18,20,22H,1,7-14H2,2-6H3/t17-,18-,20-/m1/s1
InChIKeyKDWGLUVYPLHIQS-QWFCFKBJSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one (CID 11164481) is cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@H](O)C1CCCCC1.
What is the InChIKey of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one?
The InChIKey is KDWGLUVYPLHIQS-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-15-17(12-13-18(22)16-10-8-7-9-11-16)20(14-19(15)23)24-25(5,6)21(2,3)4/h16-18,20,22H,1,7-14H2,2-6H3/t17-,18-,20-/m1/s1.
What are the key properties of cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one?
cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one has a molecular weight of 366.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 11164481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).