(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C16H17F13O4 — CID 10602032

IUPAC(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13O4/c1-10(2)32-8-7(30-3)6(31-9(8)33-10)4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyLFDZUCPJXRCHMQ-BZNPZCIMSA-N
MW520.28 g/mol
LogP5.40
Rot. Bonds8

About (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 10602032) has the molecular formula C16H17F13O4 and a molecular weight of 520.28 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID10602032
Molecular FormulaC16H17F13O4
Molecular Weight520.28 g/mol
Exact Mass520.09
IUPAC Name(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13O4/c1-10(2)32-8-7(30-3)6(31-9(8)33-10)4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyLFDZUCPJXRCHMQ-BZNPZCIMSA-N
XLogP5.40
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.28
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 90136238
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
(3aR,5R,6S,6aR)-5-(azidomethyl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14954314
[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 11481710
(3aR,5S,6S,6aR)-5-(1,3-dioxolan-2-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 131036326
2-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enenitrile
CID 131885735
(2S,3R,4R,5R)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane-2,3,4-triol
CID 10742827
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(trifluoromethylsulfonyloxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 56649707
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol
CID 102317397
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(1R)-1-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanol
CID 54436212

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 10602032) is (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is LFDZUCPJXRCHMQ-BZNPZCIMSA-N. The full InChI is InChI=1S/C16H17F13O4/c1-10(2)32-8-7(30-3)6(31-9(8)33-10)4-5-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 520.28 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 10602032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).