(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C16H26O5Si — CID 123763285

IUPAC(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[SiH](OCCC12CCC(C)(O1)[C@H]1C(=O)OC(=O)[C@H]12)C(C)(C)C
InChIInChI=1S/C16H26O5Si/c1-14(2,3)22(5)19-9-8-16-7-6-15(4,21-16)10-11(16)13(18)20-12(10)17/h10-11,22H,6-9H2,1-5H3/t10-,11+,15?,16?,22?/m1/s1
InChIKeyNBWHKULIMHECFS-AGKIRLQGSA-N
MW326.47 g/mol
LogP2.18
Rot. Bonds4

About (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123763285) has the molecular formula C16H26O5Si and a molecular weight of 326.47 g/mol. Its IUPAC name is (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123763285
Molecular FormulaC16H26O5Si
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[SiH](OCCC12CCC(C)(O1)[C@H]1C(=O)OC(=O)[C@H]12)C(C)(C)C
InChIInChI=1S/C16H26O5Si/c1-14(2,3)22(5)19-9-8-16-7-6-15(4,21-16)10-11(16)13(18)20-12(10)17/h10-11,22H,6-9H2,1-5H3/t10-,11+,15?,16?,22?/m1/s1
InChIKeyNBWHKULIMHECFS-AGKIRLQGSA-N
XLogP2.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123763285) is (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is C[SiH](OCCC12CCC(C)(O1)[C@H]1C(=O)OC(=O)[C@H]12)C(C)(C)C.
What is the InChIKey of (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NBWHKULIMHECFS-AGKIRLQGSA-N. The full InChI is InChI=1S/C16H26O5Si/c1-14(2,3)22(5)19-9-8-16-7-6-15(4,21-16)10-11(16)13(18)20-12(10)17/h10-11,22H,6-9H2,1-5H3/t10-,11+,15?,16?,22?/m1/s1.
What are the key properties of (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 326.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-[2-[tert-butyl(methyl)silyl]oxyethyl]-7-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123763285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).