[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate

C18H23F3O8S — CID 134881056

IUPAC[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H23F3O8S/c1-17(2)28-13-12(10-26-30(22,23)18(19,20)21)27-16(24-3)15(14(13)29-17)25-9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyPZFARVDOGRCOJO-CWVYHPPDSA-N
MW456.44 g/mol
LogP2.33
Rot. Bonds7

About [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate

[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate (PubChem CID 134881056) has the molecular formula C18H23F3O8S and a molecular weight of 456.44 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate
PubChem CID134881056
Molecular FormulaC18H23F3O8S
Molecular Weight456.44 g/mol
Exact Mass456.11
IUPAC Name[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H23F3O8S/c1-17(2)28-13-12(10-26-30(22,23)18(19,20)21)27-16(24-3)15(14(13)29-17)25-9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyPZFARVDOGRCOJO-CWVYHPPDSA-N
XLogP2.33
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

(2S,3aR,6R,7aR)-2-[(2R,5R)-5-hydroxyhexan-2-yl]oxy-5-methyl-2-phenyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 24982849
(3aS,6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406946
(3aS,6R,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406969
3-O-Benzyl 4-C-(methanesulfonyloxymethyl)-5-O-methanesulfonyl-1,2-O-isopropylidene-A-D-ribofuranose
CID 9869148
[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10500409
[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10765325
(2-Methoxy-6-methyl-5-phenylmethoxy-3-sulfooxyoxan-4-yl) hydrogen sulfate
CID 44291903
(3-Methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-yl) hydrogen sulfate
CID 44291940
(3aS,4R,7R,7aS)-7-[(4-fluorophenyl)methoxy]-4-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 177652512
1,6-anhydro-4-O-benzyl-3-deoxy-2-O-methyl-beta-D-ribo-hexopyranose
CID 67930855
4,4-Diethyl-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxa-4-stannatricyclo[7.4.0.02,6]tridecane
CID 16683830
alpha-D-Glucofuranose, 1,2-O-(1-methylethylidene)-3-O-(phenylmethyl)-, 6-acetate 5-methanesulfonate
CID 11475919

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate (CID 134881056) is [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate is CO[C@H]1O[C@H](COS(=O)(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate?
The InChIKey is PZFARVDOGRCOJO-CWVYHPPDSA-N. The full InChI is InChI=1S/C18H23F3O8S/c1-17(2)28-13-12(10-26-30(22,23)18(19,20)21)27-16(24-3)15(14(13)29-17)25-9-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate?
[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate has a molecular weight of 456.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 134881056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).