(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C16H24O4S — CID 18597845

IUPAC(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1sccc1CO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C16H24O4S/c1-9(2)7-13-14(15-16(20-13)19-11(4)18-15)17-8-12-5-6-21-10(12)3/h5-6,9,11,13-16H,7-8H2,1-4H3/t11?,13-,14+,15-,16+/m1/s1
InChIKeyGDRVEZKDFNQOPZ-HJGRSGLPSA-N
MW312.43 g/mol
LogP3.47
Rot. Bonds5

About (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597845) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597845
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCc1sccc1CO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C16H24O4S/c1-9(2)7-13-14(15-16(20-13)19-11(4)18-15)17-8-12-5-6-21-10(12)3/h5-6,9,11,13-16H,7-8H2,1-4H3/t11?,13-,14+,15-,16+/m1/s1
InChIKeyGDRVEZKDFNQOPZ-HJGRSGLPSA-N
XLogP3.47
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-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-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597845) is (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is Cc1sccc1CO[C@@H]1[C@H]2OC(C)O[C@H]2O[C@@H]1CC(C)C.
What is the InChIKey of (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is GDRVEZKDFNQOPZ-HJGRSGLPSA-N. The full InChI is InChI=1S/C16H24O4S/c1-9(2)7-13-14(15-16(20-13)19-11(4)18-15)17-8-12-5-6-21-10(12)3/h5-6,9,11,13-16H,7-8H2,1-4H3/t11?,13-,14+,15-,16+/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 312.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).