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

C16H24O4S — CID 18597847

IUPAC(3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)O[C@@H]2[C@H]1OCc1ccsc1C
InChIInChI=1S/C16H24O4S/c1-4-5-6-13-14(15-16(20-13)19-11(3)18-15)17-9-12-7-8-21-10(12)2/h7-8,11,13-16H,4-6,9H2,1-3H3/t11?,13-,14+,15-,16+/m1/s1
InChIKeyZNKABPCLPHECJW-HJGRSGLPSA-N
MW312.43 g/mol
LogP3.62
Rot. Bonds6

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

(3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 18597847) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-2-methyl-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)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID18597847
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCC[C@H]1O[C@@H]2OC(C)O[C@@H]2[C@H]1OCc1ccsc1C
InChIInChI=1S/C16H24O4S/c1-4-5-6-13-14(15-16(20-13)19-11(3)18-15)17-9-12-7-8-21-10(12)2/h7-8,11,13-16H,4-6,9H2,1-3H3/t11?,13-,14+,15-,16+/m1/s1
InChIKeyZNKABPCLPHECJW-HJGRSGLPSA-N
XLogP3.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aR,5S,6S,6aR)-5-[(S)-hydroxy(thiophen-2-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177644105
(3aR,5S,6S,6aR)-5-[(R)-hydroxy(thiophen-2-yl)methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 177644428
2,3-Bis(1,3-dioxolan-2-yl)thiophene
CID 15306150
(3aR,5R,6S,6aR)-2-ethyl-5-[(4R)-2-ethyl-2-methyl-1,3-dioxolan-4-yl]-6-[(3-fluorothiophen-2-yl)methoxy]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597711
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(3-fluorothiophen-2-yl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597732
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597748
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-(2-methylpropyl)-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597749
(3aR,5R,6S,6aR)-5-ethyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597750
(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597751
(3aR,5R,6S,6aR)-2-(fluoromethyl)-6-[(3-fluorothiophen-2-yl)methoxy]-2,5-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597752
(3aR,5R,6S,6aR)-2-(fluoromethyl)-2-methyl-5-propyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597766
(3aR,5R,6S,6aR)-5-butyl-2-(fluoromethyl)-2-methyl-6-(thiophen-3-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 18597769

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-butyl-2-methyl-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)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 18597847) is (3aR,5R,6S,6aR)-5-butyl-2-methyl-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)-5-butyl-2-methyl-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)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCC[C@H]1O[C@@H]2OC(C)O[C@@H]2[C@H]1OCc1ccsc1C.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is ZNKABPCLPHECJW-HJGRSGLPSA-N. The full InChI is InChI=1S/C16H24O4S/c1-4-5-6-13-14(15-16(20-13)19-11(3)18-15)17-9-12-7-8-21-10(12)2/h7-8,11,13-16H,4-6,9H2,1-3H3/t11?,13-,14+,15-,16+/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-butyl-2-methyl-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 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-butyl-2-methyl-6-[(2-methylthiophen-3-yl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 18597847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).