(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one

C30H60O2SiSn — CID 10886532

IUPAC(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one
SMILESCCCCC[C@@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H33O2Si.3C4H9.Sn/c1-7-8-9-10-15-11-12-17(14-16(19)13-15)20-21(5,6)18(2,3)4;3*1-3-4-2;/h11-12,15H,7-10,13-14H2,1-6H3;3*1,3-4H2,2H3;/t15-;;;;/m0..../s1
InChIKeySLZNOWFCQAOCJC-FWELSTJRSA-N
MW599.61 g/mol
LogP10.67
Rot. Bonds16

About (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one

(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one (PubChem CID 10886532) has the molecular formula C30H60O2SiSn and a molecular weight of 599.61 g/mol. Its IUPAC name is (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one.

Molecular Properties

Compound Name(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one
PubChem CID10886532
Molecular FormulaC30H60O2SiSn
Molecular Weight599.61 g/mol
Exact Mass600.34
IUPAC Name(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one
SMILESCCCCC[C@@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C18H33O2Si.3C4H9.Sn/c1-7-8-9-10-15-11-12-17(14-16(19)13-15)20-21(5,6)18(2,3)4;3*1-3-4-2;/h11-12,15H,7-10,13-14H2,1-6H3;3*1,3-4H2,2H3;/t15-;;;;/m0..../s1
InChIKeySLZNOWFCQAOCJC-FWELSTJRSA-N
XLogP10.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,8S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-trimethylsilyl-2,3,3a,5,8,8a-hexahydro-1H-azulen-4-one
CID 11024606
(4aS,5S,9aR)-7-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilyl-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 14944237
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-pentylcyclohept-3-en-1-one
CID 16107327
(5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-6-propan-2-ylcyclohept-3-en-1-one
CID 16107351
(4aS,5S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-2-[tert-butyl(dimethyl)silyl]oxyethenyl]-1,2,3,4,4a,5,8,9a-octahydrobenzo[7]annulen-9-one
CID 16107352
(4R)-2-hydroxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 134885216
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-propyl-6-trimethylsilylcyclooct-4-en-1-one
CID 135067248
(4E,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-7-heptyl-6-trimethylsilylcyclooct-4-en-1-one
CID 135068100
(1S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbicyclo[3.3.2]dec-2-en-9-one
CID 135068591
2-[3-[Tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 164667305
(2R)-2-[(1S,5R)-2-methyl-5-prop-1-en-2-yl-3-triethylsilyloxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 125113916
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 57200192

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one?
The IUPAC name of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one (CID 10886532) is (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one.
What is the SMILES notation for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one?
The canonical SMILES for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one is CCCCC[C@@H]1CC(=O)CC(O[Si](C)(C)C(C)(C)C)=C[C@H]1[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one?
The InChIKey is SLZNOWFCQAOCJC-FWELSTJRSA-N. The full InChI is InChI=1S/C18H33O2Si.3C4H9.Sn/c1-7-8-9-10-15-11-12-17(14-16(19)13-15)20-21(5,6)18(2,3)4;3*1-3-4-2;/h11-12,15H,7-10,13-14H2,1-6H3;3*1,3-4H2,2H3;/t15-;;;;/m0..../s1.
What are the key properties of (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one?
(5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one has a molecular weight of 599.61 g/mol, XLogP of 10.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-pentyl-5-tributylstannylcyclohept-3-en-1-one is sourced from PubChem (CID 10886532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).