[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate

C18H23NO4 — CID 134918251

IUPAC[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate
SMILESCOC(C1=NC(OC(C)=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(20)22-17-14-10-6-7-11-15(14)23-18(19-17)16(21-2)13-8-4-3-5-9-13/h3-5,8-9,14-17H,6-7,10-11H2,1-2H3/t14-,15+,16?,17?/m1/s1
InChIKeyPWEBKSVTBQOYIQ-XNIRIUNOSA-N
MW317.38 g/mol
LogP3.25
Rot. Bonds4

About [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate

[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate (PubChem CID 134918251) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate.

Molecular Properties

Compound Name[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate
PubChem CID134918251
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate
SMILESCOC(C1=NC(OC(C)=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-12(20)22-17-14-10-6-7-11-15(14)23-18(19-17)16(21-2)13-8-4-3-5-9-13/h3-5,8-9,14-17H,6-7,10-11H2,1-2H3/t14-,15+,16?,17?/m1/s1
InChIKeyPWEBKSVTBQOYIQ-XNIRIUNOSA-N
XLogP3.25
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate?
The IUPAC name of [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate (CID 134918251) is [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate.
What is the SMILES notation for [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate?
The canonical SMILES for [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate is COC(C1=NC(OC(C)=O)[C@@H]2CCCC[C@@H]2O1)c1ccccc1.
What is the InChIKey of [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate?
The InChIKey is PWEBKSVTBQOYIQ-XNIRIUNOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(20)22-17-14-10-6-7-11-15(14)23-18(19-17)16(21-2)13-8-4-3-5-9-13/h3-5,8-9,14-17H,6-7,10-11H2,1-2H3/t14-,15+,16?,17?/m1/s1.
What are the key properties of [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate?
[(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate has a molecular weight of 317.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2-[methoxy(phenyl)methyl]-4a,5,6,7,8,8a-hexahydro-4H-1,3-benzoxazin-4-yl] acetate is sourced from PubChem (CID 134918251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).