(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol

C14H26O5S3 — CID 146018113

IUPAC(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
SMILESCOCCOCOC[C@H]1O[C@@]2(O)CSC(SC)(SC)[C@H]1C2C
InChIInChI=1S/C14H26O5S3/c1-10-12-11(7-18-9-17-6-5-16-2)19-13(10,15)8-22-14(12,20-3)21-4/h10-12,15H,5-9H2,1-4H3/t10?,11-,12+,13+/m1/s1
InChIKeyVLAUENHUWRHMHN-JUIFTKJUSA-N
MW370.56 g/mol
LogP2.09
Rot. Bonds9

About (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol

(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol (PubChem CID 146018113) has the molecular formula C14H26O5S3 and a molecular weight of 370.56 g/mol. Its IUPAC name is (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol.

Molecular Properties

Compound Name(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
PubChem CID146018113
Molecular FormulaC14H26O5S3
Molecular Weight370.56 g/mol
Exact Mass370.09
IUPAC Name(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol
SMILESCOCCOCOC[C@H]1O[C@@]2(O)CSC(SC)(SC)[C@H]1C2C
InChIInChI=1S/C14H26O5S3/c1-10-12-11(7-18-9-17-6-5-16-2)19-13(10,15)8-22-14(12,20-3)21-4/h10-12,15H,5-9H2,1-4H3/t10?,11-,12+,13+/m1/s1
InChIKeyVLAUENHUWRHMHN-JUIFTKJUSA-N
XLogP2.09
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The IUPAC name of (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol (CID 146018113) is (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol.
What is the SMILES notation for (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The canonical SMILES for (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol is COCCOCOC[C@H]1O[C@@]2(O)CSC(SC)(SC)[C@H]1C2C.
What is the InChIKey of (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
The InChIKey is VLAUENHUWRHMHN-JUIFTKJUSA-N. The full InChI is InChI=1S/C14H26O5S3/c1-10-12-11(7-18-9-17-6-5-16-2)19-13(10,15)8-22-14(12,20-3)21-4/h10-12,15H,5-9H2,1-4H3/t10?,11-,12+,13+/m1/s1.
What are the key properties of (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol?
(1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol has a molecular weight of 370.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-(2-methoxyethoxymethoxymethyl)-8-methyl-2,2-bis(methylsulfanyl)-6-oxa-3-thiabicyclo[3.2.1]octan-5-ol is sourced from PubChem (CID 146018113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).