6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione

C23H30O5Si — CID 24971005

IUPAC6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione
SMILESCC1(C2=C(OCc3ccccc3)C(=O)C(=O)C([Si](C)(C)C(C)(C)C)=C2)OCCO1
InChIInChI=1S/C23H30O5Si/c1-22(2,3)29(5,6)18-14-17(23(4)27-12-13-28-23)21(20(25)19(18)24)26-15-16-10-8-7-9-11-16/h7-11,14H,12-13,15H2,1-6H3
InChIKeyMTXVSRPOTMFVBG-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.35
Rot. Bonds5

About 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione

6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione (PubChem CID 24971005) has the molecular formula C23H30O5Si and a molecular weight of 414.57 g/mol. Its IUPAC name is 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione
PubChem CID24971005
Molecular FormulaC23H30O5Si
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione
SMILESCC1(C2=C(OCc3ccccc3)C(=O)C(=O)C([Si](C)(C)C(C)(C)C)=C2)OCCO1
InChIInChI=1S/C23H30O5Si/c1-22(2,3)29(5,6)18-14-17(23(4)27-12-13-28-23)21(20(25)19(18)24)26-15-16-10-8-7-9-11-16/h7-11,14H,12-13,15H2,1-6H3
InChIKeyMTXVSRPOTMFVBG-UHFFFAOYSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione (CID 24971005) is 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione is CC1(C2=C(OCc3ccccc3)C(=O)C(=O)C([Si](C)(C)C(C)(C)C)=C2)OCCO1.
What is the InChIKey of 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione?
The InChIKey is MTXVSRPOTMFVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5Si/c1-22(2,3)29(5,6)18-14-17(23(4)27-12-13-28-23)21(20(25)19(18)24)26-15-16-10-8-7-9-11-16/h7-11,14H,12-13,15H2,1-6H3.
What are the key properties of 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione?
6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione has a molecular weight of 414.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(dimethyl)silyl]-4-(2-methyl-1,3-dioxolan-2-yl)-3-phenylmethoxycyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 24971005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).