(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C16H29NO4 — CID 101381520

IUPAC(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCCCCCCN1C(=O)O[C@@H]2[C@@H](CC)O[C@H](OC)C[C@@H]21
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-17-12-11-14(19-3)20-13(5-2)15(12)21-16(17)18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyDITDVNDSKFJDMS-XGUBFFRZSA-N
MW299.41 g/mol
LogP3.32
Rot. Bonds8

About (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 101381520) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID101381520
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCCCCCCN1C(=O)O[C@@H]2[C@@H](CC)O[C@H](OC)C[C@@H]21
InChIInChI=1S/C16H29NO4/c1-4-6-7-8-9-10-17-12-11-14(19-3)20-13(5-2)15(12)21-16(17)18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m0/s1
InChIKeyDITDVNDSKFJDMS-XGUBFFRZSA-N
XLogP3.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(2R,3S,4R,6S)-2-ethyl-4-(heptylamino)-6-methoxyoxan-3-ol
CID 101381510
(2S,3S,5S)-2-ethyl-5-methoxyoxolan-3-ol
CID 158313772
(2R,3S,4R,6R)-2-ethyl-3,6-dimethoxyoxan-4-ol
CID 129234944
3,4-didecyl-1,3-oxazolidin-2-one
CID 69088250
4-methyl-3-pentyl-1,3-oxazolidin-2-one
CID 11378760
5-(aminomethyl)-3-heptyl-1,3-oxazolidin-2-one
CID 112594228
5-(aminomethyl)-3-dodecyl-1,3-oxazolidin-2-one
CID 115944261
1-butyl-5-(1-butyl-4-ethyl-5-oxopyrrolidin-2-yl)-3-ethylpyrrolidin-2-one
CID 15563606
(3aS,6S,6aS)-3-[(4-methoxyphenyl)methyl]-6-[2-(4-octoxyphenyl)ethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-2-one
CID 46863408
(4R,5S)-3-benzyl-5-decyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 139935287
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
5-hydroxy-1-pentylpyrrolidin-2-one
CID 14686205

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 101381520) is (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is CCCCCCCN1C(=O)O[C@@H]2[C@@H](CC)O[C@H](OC)C[C@@H]21.
What is the InChIKey of (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is DITDVNDSKFJDMS-XGUBFFRZSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-6-7-8-9-10-17-12-11-14(19-3)20-13(5-2)15(12)21-16(17)18/h12-15H,4-11H2,1-3H3/t12-,13+,14-,15-/m0/s1.
What are the key properties of (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 299.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 101381520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).