(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole

C8H13NO2 — CID 67477668

IUPAC(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
SMILESCO[C@H]1CCC2CON=C2C1
InChIInChI=1S/C8H13NO2/c1-10-7-3-2-6-5-11-9-8(6)4-7/h6-7H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyIXSOZVVCMRNQLO-MLWJPKLSSA-N
MW155.20 g/mol
LogP1.19
Rot. Bonds1

About (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole

(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole (PubChem CID 67477668) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole.

Molecular Properties

Compound Name(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
PubChem CID67477668
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole
SMILESCO[C@H]1CCC2CON=C2C1
InChIInChI=1S/C8H13NO2/c1-10-7-3-2-6-5-11-9-8(6)4-7/h6-7H,2-5H2,1H3/t6?,7-/m0/s1
InChIKeyIXSOZVVCMRNQLO-MLWJPKLSSA-N
XLogP1.19
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole?
The IUPAC name of (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole (CID 67477668) is (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole.
What is the SMILES notation for (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole?
The canonical SMILES for (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole is CO[C@H]1CCC2CON=C2C1.
What is the InChIKey of (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole?
The InChIKey is IXSOZVVCMRNQLO-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H13NO2/c1-10-7-3-2-6-5-11-9-8(6)4-7/h6-7H,2-5H2,1H3/t6?,7-/m0/s1.
What are the key properties of (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole?
(6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole has a molecular weight of 155.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methoxy-3,3a,4,5,6,7-hexahydro-2,1-benzoxazole is sourced from PubChem (CID 67477668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).