methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate

C18H34O5Si — CID 10808356

IUPACmethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCC(OC)C1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O5Si/c1-18(2,3)24(6,7)23-12-8-9-13-15(21-4)11-10-14(19)16(13)17(20)22-5/h13,15-16H,8-12H2,1-7H3
InChIKeyBFSXODVCJQVONI-UHFFFAOYSA-N
MW358.55 g/mol
LogP3.57
Rot. Bonds7

About methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate

methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate (PubChem CID 10808356) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate
PubChem CID10808356
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Namemethyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCC(OC)C1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O5Si/c1-18(2,3)24(6,7)23-12-8-9-13-15(21-4)11-10-14(19)16(13)17(20)22-5/h13,15-16H,8-12H2,1-7H3
InChIKeyBFSXODVCJQVONI-UHFFFAOYSA-N
XLogP3.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate (CID 10808356) is methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CCC(OC)C1CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate?
The InChIKey is BFSXODVCJQVONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-18(2,3)24(6,7)23-12-8-9-13-15(21-4)11-10-14(19)16(13)17(20)22-5/h13,15-16H,8-12H2,1-7H3.
What are the key properties of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate?
methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate has a molecular weight of 358.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methoxy-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10808356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).