(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]

C41H57FO7S — CID 129274801

IUPAC(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(OCOc3cc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57FO7S/c1-6-10-20-43-27-36-38(44-21-11-7-2)39(45-22-12-8-3)40(46-23-13-9-4)41(49-36)34-26-31(29(5)24-35(34)47-28-48-41)25-33-18-19-37(50-33)30-14-16-32(42)17-15-30/h14-19,24,26,36,38-40H,6-13,20-23,25,27-28H2,1-5H3/t36-,38-,39+,40-,41+/m1/s1
InChIKeyGDYBLKYMDGRRAY-REIISCNKSA-N
MW712.97 g/mol
LogP9.74
Rot. Bonds20

About (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]

(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] (PubChem CID 129274801) has the molecular formula C41H57FO7S and a molecular weight of 712.97 g/mol. Its IUPAC name is (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane].

Molecular Properties

Compound Name(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]
PubChem CID129274801
Molecular FormulaC41H57FO7S
Molecular Weight712.97 g/mol
Exact Mass712.38
IUPAC Name(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]
SMILESCCCCOC[C@H]1O[C@]2(OCOc3cc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C41H57FO7S/c1-6-10-20-43-27-36-38(44-21-11-7-2)39(45-22-12-8-3)40(46-23-13-9-4)41(49-36)34-26-31(29(5)24-35(34)47-28-48-41)25-33-18-19-37(50-33)30-14-16-32(42)17-15-30/h14-19,24,26,36,38-40H,6-13,20-23,25,27-28H2,1-5H3/t36-,38-,39+,40-,41+/m1/s1
InChIKeyGDYBLKYMDGRRAY-REIISCNKSA-N
XLogP9.74
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]?
The IUPAC name of (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] (CID 129274801) is (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane].
What is the SMILES notation for (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]?
The canonical SMILES for (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] is CCCCOC[C@H]1O[C@]2(OCOc3cc(C)c(Cc4ccc(-c5ccc(F)cc5)s4)cc32)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]?
The InChIKey is GDYBLKYMDGRRAY-REIISCNKSA-N. The full InChI is InChI=1S/C41H57FO7S/c1-6-10-20-43-27-36-38(44-21-11-7-2)39(45-22-12-8-3)40(46-23-13-9-4)41(49-36)34-26-31(29(5)24-35(34)47-28-48-41)25-33-18-19-37(50-33)30-14-16-32(42)17-15-30/h14-19,24,26,36,38-40H,6-13,20-23,25,27-28H2,1-5H3/t36-,38-,39+,40-,41+/m1/s1.
What are the key properties of (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane]?
(3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] has a molecular weight of 712.97 g/mol, XLogP of 9.74, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4R,4'S,5'R,6'R)-3',4',5'-tributoxy-6'-(butoxymethyl)-6-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-7-methylspiro[1,3-benzodioxine-4,2'-oxane] is sourced from PubChem (CID 129274801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).