N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide

C12H21NO4 — CID 11884348

IUPACN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H21NO4/c1-3-7(4-2)12(15)13-8-5-16-11-9(14)6-17-10(8)11/h7-11,14H,3-6H2,1-2H3,(H,13,15)/t8-,9+,10+,11+/m0/s1
InChIKeyTUUNWVKUIKOYFY-LNFKQOIKSA-N
MW243.30 g/mol
LogP0.07
Rot. Bonds4

About N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide (PubChem CID 11884348) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide
PubChem CID11884348
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O
InChIInChI=1S/C12H21NO4/c1-3-7(4-2)12(15)13-8-5-16-11-9(14)6-17-10(8)11/h7-11,14H,3-6H2,1-2H3,(H,13,15)/t8-,9+,10+,11+/m0/s1
InChIKeyTUUNWVKUIKOYFY-LNFKQOIKSA-N
XLogP0.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide?
The IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide (CID 11884348) is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide?
The canonical SMILES for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide is CCC(CC)C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O.
What is the InChIKey of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide?
The InChIKey is TUUNWVKUIKOYFY-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-7(4-2)12(15)13-8-5-16-11-9(14)6-17-10(8)11/h7-11,14H,3-6H2,1-2H3,(H,13,15)/t8-,9+,10+,11+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide?
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide has a molecular weight of 243.30 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-ethylbutanamide is sourced from PubChem (CID 11884348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).