(2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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

C27H35FN2O9 — CID 126734339

IUPAC(2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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)O[C@@H]2[C@H](O1)[C@H](C1CO[C@@](C)(N)O1)O[C@H]2N1O[C@@]2(C[C@@H]1c1ccccc1F)OC1(CCCCC1)OC2=O
InChIInChI=1S/C27H35FN2O9/c1-24(2)35-20-19(18-14-32-25(3,29)34-18)33-22(21(20)36-24)30-17(15-9-5-6-10-16(15)28)13-27(39-30)23(31)37-26(38-27)11-7-4-8-12-26/h5-6,9-10,17-22H,4,7-8,11-14,29H2,1-3H3/t17-,18?,19+,20-,21-,22-,25-,27-/m1/s1
InChIKeyHGQVRAXGBABHKW-SQQUOPFDSA-N
MW550.58 g/mol
LogP2.73
Rot. Bonds3

About (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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 126734339) has the molecular formula C27H35FN2O9 and a molecular weight of 550.58 g/mol. Its IUPAC name is (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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 CID126734339
Molecular FormulaC27H35FN2O9
Molecular Weight550.58 g/mol
Exact Mass550.23
IUPAC Name(2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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)O[C@@H]2[C@H](O1)[C@H](C1CO[C@@](C)(N)O1)O[C@H]2N1O[C@@]2(C[C@@H]1c1ccccc1F)OC1(CCCCC1)OC2=O
InChIInChI=1S/C27H35FN2O9/c1-24(2)35-20-19(18-14-32-25(3,29)34-18)33-22(21(20)36-24)30-17(15-9-5-6-10-16(15)28)13-27(39-30)23(31)37-26(38-27)11-7-4-8-12-26/h5-6,9-10,17-22H,4,7-8,11-14,29H2,1-3H3/t17-,18?,19+,20-,21-,22-,25-,27-/m1/s1
InChIKeyHGQVRAXGBABHKW-SQQUOPFDSA-N
XLogP2.73
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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 126734339) is (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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)O[C@@H]2[C@H](O1)[C@H](C1CO[C@@](C)(N)O1)O[C@H]2N1O[C@@]2(C[C@@H]1c1ccccc1F)OC1(CCCCC1)OC2=O.
What is the InChIKey of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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 HGQVRAXGBABHKW-SQQUOPFDSA-N. The full InChI is InChI=1S/C27H35FN2O9/c1-24(2)35-20-19(18-14-32-25(3,29)34-18)33-22(21(20)36-24)30-17(15-9-5-6-10-16(15)28)13-27(39-30)23(31)37-26(38-27)11-7-4-8-12-26/h5-6,9-10,17-22H,4,7-8,11-14,29H2,1-3H3/t17-,18?,19+,20-,21-,22-,25-,27-/m1/s1.
What are the key properties of (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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-[(2R)-2-amino-2-methyl-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 550.58 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-3-[(3aR,4R,6S,6aR)-6-[(2R)-2-amino-2-methyl-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 126734339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).