(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol

C16H33NO3 — CID 59893731

IUPAC(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol
SMILESCCCCNCC1(O)C(C)O[C@@H](C(C)C)CC1(C)OC
InChIInChI=1S/C16H33NO3/c1-7-8-9-17-11-16(18)13(4)20-14(12(2)3)10-15(16,5)19-6/h12-14,17-18H,7-11H2,1-6H3/t13?,14-,15?,16?/m1/s1
InChIKeyDOTNKRBYTMTAMW-PYEOEOCKSA-N
MW287.44 g/mol
LogP2.35
Rot. Bonds7

About (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol

(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol (PubChem CID 59893731) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol.

Molecular Properties

Compound Name(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol
PubChem CID59893731
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Name(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol
SMILESCCCCNCC1(O)C(C)O[C@@H](C(C)C)CC1(C)OC
InChIInChI=1S/C16H33NO3/c1-7-8-9-17-11-16(18)13(4)20-14(12(2)3)10-15(16,5)19-6/h12-14,17-18H,7-11H2,1-6H3/t13?,14-,15?,16?/m1/s1
InChIKeyDOTNKRBYTMTAMW-PYEOEOCKSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol?
The IUPAC name of (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol (CID 59893731) is (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol.
What is the SMILES notation for (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol?
The canonical SMILES for (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol is CCCCNCC1(O)C(C)O[C@@H](C(C)C)CC1(C)OC.
What is the InChIKey of (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol?
The InChIKey is DOTNKRBYTMTAMW-PYEOEOCKSA-N. The full InChI is InChI=1S/C16H33NO3/c1-7-8-9-17-11-16(18)13(4)20-14(12(2)3)10-15(16,5)19-6/h12-14,17-18H,7-11H2,1-6H3/t13?,14-,15?,16?/m1/s1.
What are the key properties of (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol?
(6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol has a molecular weight of 287.44 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(butylaminomethyl)-4-methoxy-2,4-dimethyl-6-propan-2-yloxan-3-ol is sourced from PubChem (CID 59893731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).