tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate

C20H36O4S2 — CID 134936659

IUPACtert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESCCSC(SCC)[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC2(CCCCC2)O1
InChIInChI=1S/C20H36O4S2/c1-6-25-18(26-7-2)16-13-15(14-17(21)24-19(3,4)5)22-20(23-16)11-9-8-10-12-20/h15-16,18H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeySPLUZRIOHCRQIE-JKSUJKDBSA-N
MW404.64 g/mol
LogP5.39
Rot. Bonds7

About tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate

tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate (PubChem CID 134936659) has the molecular formula C20H36O4S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
PubChem CID134936659
Molecular FormulaC20H36O4S2
Molecular Weight404.64 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate
SMILESCCSC(SCC)[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC2(CCCCC2)O1
InChIInChI=1S/C20H36O4S2/c1-6-25-18(26-7-2)16-13-15(14-17(21)24-19(3,4)5)22-20(23-16)11-9-8-10-12-20/h15-16,18H,6-14H2,1-5H3/t15-,16+/m0/s1
InChIKeySPLUZRIOHCRQIE-JKSUJKDBSA-N
XLogP5.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4R,6S)-2,2-dimethyl-6-(methylsulfanylmethyl)-1,3-dioxan-4-yl]acetate
CID 59036962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate (CID 134936659) is tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate is CCSC(SCC)[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC2(CCCCC2)O1.
What is the InChIKey of tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
The InChIKey is SPLUZRIOHCRQIE-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H36O4S2/c1-6-25-18(26-7-2)16-13-15(14-17(21)24-19(3,4)5)22-20(23-16)11-9-8-10-12-20/h15-16,18H,6-14H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate?
tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate has a molecular weight of 404.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,4R)-4-[bis(ethylsulfanyl)methyl]-1,5-dioxaspiro[5.5]undecan-2-yl]acetate is sourced from PubChem (CID 134936659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).