[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate

C22H30O5S2 — CID 5251340

IUPAC[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate
SMILESCC(=O)OC1CCSC2SCC(CCOCc3ccccc3)C3OC(C)(C)OC123
InChIInChI=1S/C22H30O5S2/c1-15(23)25-18-10-12-28-20-22(18)19(26-21(2,3)27-22)17(14-29-20)9-11-24-13-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3
InChIKeyWUOWRBYUSXJCOF-UHFFFAOYSA-N
MW438.61 g/mol
LogP4.24
Rot. Bonds6

About [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate

[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate (PubChem CID 5251340) has the molecular formula C22H30O5S2 and a molecular weight of 438.61 g/mol. Its IUPAC name is [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate.

Molecular Properties

Compound Name[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate
PubChem CID5251340
Molecular FormulaC22H30O5S2
Molecular Weight438.61 g/mol
Exact Mass438.15
IUPAC Name[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate
SMILESCC(=O)OC1CCSC2SCC(CCOCc3ccccc3)C3OC(C)(C)OC123
InChIInChI=1S/C22H30O5S2/c1-15(23)25-18-10-12-28-20-22(18)19(26-21(2,3)27-22)17(14-29-20)9-11-24-13-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3
InChIKeyWUOWRBYUSXJCOF-UHFFFAOYSA-N
XLogP4.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate?
The IUPAC name of [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate (CID 5251340) is [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate.
What is the SMILES notation for [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate?
The canonical SMILES for [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate is CC(=O)OC1CCSC2SCC(CCOCc3ccccc3)C3OC(C)(C)OC123.
What is the InChIKey of [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate?
The InChIKey is WUOWRBYUSXJCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5S2/c1-15(23)25-18-10-12-28-20-22(18)19(26-21(2,3)27-22)17(14-29-20)9-11-24-13-16-7-5-4-6-8-16/h4-8,17-20H,9-14H2,1-3H3.
What are the key properties of [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate?
[3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate has a molecular weight of 438.61 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecan-13-yl] acetate is sourced from PubChem (CID 5251340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).