(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide

C20H28O9S — CID 58747925

IUPAC(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide
SMILESCO[C@]1(C)O[C@H]2[C@H](OCc3ccccc3)O[C@@H]3COS(=O)(=O)C[C@@H]3[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C20H28O9S/c1-19(23-3)20(2,24-4)29-17-16(28-19)14-12-30(21,22)26-11-15(14)27-18(17)25-10-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+/m0/s1
InChIKeyMBZQVUJQSUFTOF-BNLCHGIRSA-N
MW444.50 g/mol
LogP1.41
Rot. Bonds5

About (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide

(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide (PubChem CID 58747925) has the molecular formula C20H28O9S and a molecular weight of 444.50 g/mol. Its IUPAC name is (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide.

Molecular Properties

Compound Name(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide
PubChem CID58747925
Molecular FormulaC20H28O9S
Molecular Weight444.50 g/mol
Exact Mass444.15
IUPAC Name(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide
SMILESCO[C@]1(C)O[C@H]2[C@H](OCc3ccccc3)O[C@@H]3COS(=O)(=O)C[C@@H]3[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C20H28O9S/c1-19(23-3)20(2,24-4)29-17-16(28-19)14-12-30(21,22)26-11-15(14)27-18(17)25-10-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+/m0/s1
InChIKeyMBZQVUJQSUFTOF-BNLCHGIRSA-N
XLogP1.41
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide?
The IUPAC name of (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide (CID 58747925) is (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide.
What is the SMILES notation for (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide?
The canonical SMILES for (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide is CO[C@]1(C)O[C@H]2[C@H](OCc3ccccc3)O[C@@H]3COS(=O)(=O)C[C@@H]3[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide?
The InChIKey is MBZQVUJQSUFTOF-BNLCHGIRSA-N. The full InChI is InChI=1S/C20H28O9S/c1-19(23-3)20(2,24-4)29-17-16(28-19)14-12-30(21,22)26-11-15(14)27-18(17)25-10-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/t14-,15+,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide?
(1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide has a molecular weight of 444.50 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,7R,8R,10S)-4,5-dimethoxy-4,5-dimethyl-8-phenylmethoxy-3,6,9,12-tetraoxa-13λ6-thiatricyclo[8.4.0.02,7]tetradecane 13,13-dioxide is sourced from PubChem (CID 58747925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).