(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C19H27FO7 — CID 18597709

IUPAC(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccoc3F)[C@H]2O1
InChIInChI=1S/C19H27FO7/c1-5-18(3)23-10-12(25-18)13-14(22-9-11-7-8-21-16(11)20)15-17(24-13)27-19(4,6-2)26-15/h7-8,12-15,17H,5-6,9-10H2,1-4H3/t12-,13-,14+,15-,17-,18?,19?/m1/s1
InChIKeyAWJMVUBIMJNLEG-DHPUTLHRSA-N
MW386.42 g/mol
LogP3.11
Rot. Bonds6

About (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597709) has the molecular formula C19H27FO7 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597709
Molecular FormulaC19H27FO7
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccoc3F)[C@H]2O1
InChIInChI=1S/C19H27FO7/c1-5-18(3)23-10-12(25-18)13-14(22-9-11-7-8-21-16(11)20)15-17(24-13)27-19(4,6-2)26-15/h7-8,12-15,17H,5-6,9-10H2,1-4H3/t12-,13-,14+,15-,17-,18?,19?/m1/s1
InChIKeyAWJMVUBIMJNLEG-DHPUTLHRSA-N
XLogP3.11
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597709) is (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(CC)O3)[C@H](OCc3ccoc3F)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is AWJMVUBIMJNLEG-DHPUTLHRSA-N. The full InChI is InChI=1S/C19H27FO7/c1-5-18(3)23-10-12(25-18)13-14(22-9-11-7-8-21-16(11)20)15-17(24-13)27-19(4,6-2)26-15/h7-8,12-15,17H,5-6,9-10H2,1-4H3/t12-,13-,14+,15-,17-,18?,19?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 386.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(2-fluorofuran-3-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).