N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide

C15H27NO6 — CID 25268564

IUPACN-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO
InChIInChI=1S/C15H27NO6/c1-4-5-6-7-10(19)16-11-12(9(18)8-17)20-14-13(11)21-15(2,3)22-14/h9,11-14,17-18H,4-8H2,1-3H3,(H,16,19)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyWXRAYUGOKZVFEN-RHZHCTOVSA-N
MW317.38 g/mol
LogP0.28
Rot. Bonds7

About N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide

N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide (PubChem CID 25268564) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide
PubChem CID25268564
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC NameN-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide
SMILESCCCCCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO
InChIInChI=1S/C15H27NO6/c1-4-5-6-7-10(19)16-11-12(9(18)8-17)20-14-13(11)21-15(2,3)22-14/h9,11-14,17-18H,4-8H2,1-3H3,(H,16,19)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyWXRAYUGOKZVFEN-RHZHCTOVSA-N
XLogP0.28
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide?
The IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide (CID 25268564) is N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide.
What is the SMILES notation for N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide?
The canonical SMILES for N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide is CCCCCC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H](O)CO.
What is the InChIKey of N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide?
The InChIKey is WXRAYUGOKZVFEN-RHZHCTOVSA-N. The full InChI is InChI=1S/C15H27NO6/c1-4-5-6-7-10(19)16-11-12(9(18)8-17)20-14-13(11)21-15(2,3)22-14/h9,11-14,17-18H,4-8H2,1-3H3,(H,16,19)/t9-,11+,12-,13-,14-/m1/s1.
What are the key properties of N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide?
N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide has a molecular weight of 317.38 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hexanamide is sourced from PubChem (CID 25268564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).