(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C20H22ClFO4S — CID 18597738

IUPAC(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(c2ccccc2F)O[C@H]2O[C@H](CCC(Cl)Cc3ccsc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H22ClFO4S/c1-20(14-4-2-3-5-15(14)22)25-18-17(23)16(24-19(18)26-20)7-6-13(21)10-12-8-9-27-11-12/h2-5,8-9,11,13,16-19,23H,6-7,10H2,1H3/t13?,16-,17+,18-,19-,20?/m1/s1
InChIKeyDDAHYJZAFABCQF-AWAMMOBISA-N
MW412.91 g/mol
LogP4.19
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 18597738) has the molecular formula C20H22ClFO4S and a molecular weight of 412.91 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID18597738
Molecular FormulaC20H22ClFO4S
Molecular Weight412.91 g/mol
Exact Mass412.09
IUPAC Name(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(c2ccccc2F)O[C@H]2O[C@H](CCC(Cl)Cc3ccsc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H22ClFO4S/c1-20(14-4-2-3-5-15(14)22)25-18-17(23)16(24-19(18)26-20)7-6-13(21)10-12-8-9-27-11-12/h2-5,8-9,11,13,16-19,23H,6-7,10H2,1H3/t13?,16-,17+,18-,19-,20?/m1/s1
InChIKeyDDAHYJZAFABCQF-AWAMMOBISA-N
XLogP4.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 18597738) is (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(c2ccccc2F)O[C@H]2O[C@H](CCC(Cl)Cc3ccsc3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is DDAHYJZAFABCQF-AWAMMOBISA-N. The full InChI is InChI=1S/C20H22ClFO4S/c1-20(14-4-2-3-5-15(14)22)25-18-17(23)16(24-19(18)26-20)7-6-13(21)10-12-8-9-27-11-12/h2-5,8-9,11,13,16-19,23H,6-7,10H2,1H3/t13?,16-,17+,18-,19-,20?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 412.91 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-(3-chloro-4-thiophen-3-ylbutyl)-2-(2-fluorophenyl)-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 18597738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).