(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane

C22H32O5S2 — CID 162416383

IUPAC(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C22H32O5S2/c1-21(2)26-19-17(9-11-24-13-16-7-5-4-6-8-16)14-29-20-22(19,27-21)18(10-12-28-20)25-15-23-3/h4-8,17-20H,9-15H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyRKUMFPSBGZTMKZ-CDVBAKLBSA-N
MW440.63 g/mol
LogP4.30
Rot. Bonds8

About (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane

(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane (PubChem CID 162416383) has the molecular formula C22H32O5S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane.

Molecular Properties

Compound Name(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane
PubChem CID162416383
Molecular FormulaC22H32O5S2
Molecular Weight440.63 g/mol
Exact Mass440.17
IUPAC Name(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane
SMILESCOCO[C@@H]1CCS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]231
InChIInChI=1S/C22H32O5S2/c1-21(2)26-19-17(9-11-24-13-16-7-5-4-6-8-16)14-29-20-22(19,27-21)18(10-12-28-20)25-15-23-3/h4-8,17-20H,9-15H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyRKUMFPSBGZTMKZ-CDVBAKLBSA-N
XLogP4.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane?
The IUPAC name of (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane (CID 162416383) is (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane.
What is the SMILES notation for (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane?
The canonical SMILES for (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane is COCO[C@@H]1CCS[C@@H]2SC[C@@H](CCOCc3ccccc3)[C@H]3OC(C)(C)O[C@@]231.
What is the InChIKey of (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane?
The InChIKey is RKUMFPSBGZTMKZ-CDVBAKLBSA-N. The full InChI is InChI=1S/C22H32O5S2/c1-21(2)26-19-17(9-11-24-13-16-7-5-4-6-8-16)14-29-20-22(19,27-21)18(10-12-28-20)25-15-23-3/h4-8,17-20H,9-15H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1.
What are the key properties of (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane?
(1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane has a molecular weight of 440.63 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,9R,13R)-13-(methoxymethoxy)-3,3-dimethyl-6-(2-phenylmethoxyethyl)-2,4-dioxa-8,10-dithiatricyclo[7.4.0.01,5]tridecane is sourced from PubChem (CID 162416383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).