(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one

C28H36FNO9 — CID 118336908

IUPAC(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
SMILESCC1(C)OCC([C@@H]2O[C@@H](N3O[C@@]4(C[C@@H]3c3ccccc3F)OC3(CCCCC3)OC4=O)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C28H36FNO9/c1-25(2)32-15-19(34-25)20-21-22(36-26(3,4)35-21)23(33-20)30-18(16-10-6-7-11-17(16)29)14-28(39-30)24(31)37-27(38-28)12-8-5-9-13-27/h6-7,10-11,18-23H,5,8-9,12-15H2,1-4H3/t18-,19?,20+,21-,22-,23-,28-/m1/s1
InChIKeyDSDMZMPUVALQTE-PFWVGYATSA-N
MW549.59 g/mol
LogP3.83
Rot. Bonds3

About (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one

(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one (PubChem CID 118336908) has the molecular formula C28H36FNO9 and a molecular weight of 549.59 g/mol. Its IUPAC name is (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one.

Molecular Properties

Compound Name(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
PubChem CID118336908
Molecular FormulaC28H36FNO9
Molecular Weight549.59 g/mol
Exact Mass549.24
IUPAC Name(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
SMILESCC1(C)OCC([C@@H]2O[C@@H](N3O[C@@]4(C[C@@H]3c3ccccc3F)OC3(CCCCC3)OC4=O)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C28H36FNO9/c1-25(2)32-15-19(34-25)20-21-22(36-26(3,4)35-21)23(33-20)30-18(16-10-6-7-11-17(16)29)14-28(39-30)24(31)37-27(38-28)12-8-5-9-13-27/h6-7,10-11,18-23H,5,8-9,12-15H2,1-4H3/t18-,19?,20+,21-,22-,23-,28-/m1/s1
InChIKeyDSDMZMPUVALQTE-PFWVGYATSA-N
XLogP3.83
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one?
The IUPAC name of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one (CID 118336908) is (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one.
What is the SMILES notation for (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one?
The canonical SMILES for (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one is CC1(C)OCC([C@@H]2O[C@@H](N3O[C@@]4(C[C@@H]3c3ccccc3F)OC3(CCCCC3)OC4=O)[C@@H]3OC(C)(C)O[C@@H]32)O1.
What is the InChIKey of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one?
The InChIKey is DSDMZMPUVALQTE-PFWVGYATSA-N. The full InChI is InChI=1S/C28H36FNO9/c1-25(2)32-15-19(34-25)20-21-22(36-26(3,4)35-21)23(33-20)30-18(16-10-6-7-11-17(16)29)14-28(39-30)24(31)37-27(38-28)12-8-5-9-13-27/h6-7,10-11,18-23H,5,8-9,12-15H2,1-4H3/t18-,19?,20+,21-,22-,23-,28-/m1/s1.
What are the key properties of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one?
(2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one has a molecular weight of 549.59 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one is sourced from PubChem (CID 118336908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).