[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate

C19H25NO7 — CID 10894182

IUPAC[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate
SMILESCOCO[C@H]1[C@H]2C(=NO[C@]2(C)COC(C)=O)c2ccccc2[C@@H]1OCOC
InChIInChI=1S/C19H25NO7/c1-12(21)24-9-19(2)15-16(20-27-19)13-7-5-6-8-14(13)17(25-10-22-3)18(15)26-11-23-4/h5-8,15,17-18H,9-11H2,1-4H3/t15-,17+,18+,19-/m1/s1
InChIKeyPKHZONBESVHDMG-XGXHKWSGSA-N
MW379.41 g/mol
LogP2.02
Rot. Bonds8

About [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate

[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate (PubChem CID 10894182) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate
PubChem CID10894182
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate
SMILESCOCO[C@H]1[C@H]2C(=NO[C@]2(C)COC(C)=O)c2ccccc2[C@@H]1OCOC
InChIInChI=1S/C19H25NO7/c1-12(21)24-9-19(2)15-16(20-27-19)13-7-5-6-8-14(13)17(25-10-22-3)18(15)26-11-23-4/h5-8,15,17-18H,9-11H2,1-4H3/t15-,17+,18+,19-/m1/s1
InChIKeyPKHZONBESVHDMG-XGXHKWSGSA-N
XLogP2.02
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(9H-fluoren-9-yl)ethyl acetate
CID 134437630
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
CID 138965947
[(2R,3S)-2-(acetyloxymethyl)-2,6,6-trimethyloxan-3-yl] benzoate
CID 23244395
N-[(1R,2S)-2-(methoxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 134952452
[(1R,2R,6S)-2-(acetyloxymethyl)-2-hydroxy-6-(methoxymethoxy)-1-methylcyclohexyl]methyl acetate
CID 101354324
(9-acetyl-9H-fluoren-3-yl)methyl acetate
CID 143174369
methoxymethyl acetate;1-phenylethanone
CID 91080565
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
(3-methyl-2H-1-benzothiophen-3-yl)methyl acetate
CID 101121699
2-spiro[1,3-dioxolane-2,2'-3,4-dihydro-1H-naphthalene]-1'-ylethyl acetate
CID 582618
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate?
The IUPAC name of [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate (CID 10894182) is [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate.
What is the SMILES notation for [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate?
The canonical SMILES for [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate is COCO[C@H]1[C@H]2C(=NO[C@]2(C)COC(C)=O)c2ccccc2[C@@H]1OCOC.
What is the InChIKey of [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate?
The InChIKey is PKHZONBESVHDMG-XGXHKWSGSA-N. The full InChI is InChI=1S/C19H25NO7/c1-12(21)24-9-19(2)15-16(20-27-19)13-7-5-6-8-14(13)17(25-10-22-3)18(15)26-11-23-4/h5-8,15,17-18H,9-11H2,1-4H3/t15-,17+,18+,19-/m1/s1.
What are the key properties of [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate?
[(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate has a molecular weight of 379.41 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,5S)-4,5-bis(methoxymethoxy)-3-methyl-4,5-dihydro-3aH-benzo[g][2,1]benzoxazol-3-yl]methyl acetate is sourced from PubChem (CID 10894182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).