(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C20H24F3NO6 — CID 155828758

IUPAC(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23NO4.C2HF3O2/c1-2-8-20-16-6-4-14-18(16)21-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15;3-2(4,5)1(6)7/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2;(H,6,7)/t14-,16-,18+;/m0./s1
InChIKeyDTVAJSRJNKWBRQ-KRNKNWKISA-N
MW431.41 g/mol
LogP2.98
Rot. Bonds5

About (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155828758) has the molecular formula C20H24F3NO6 and a molecular weight of 431.41 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155828758
Molecular FormulaC20H24F3NO6
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC Name(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESC=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23NO4.C2HF3O2/c1-2-8-20-16-6-4-14-18(16)21-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15;3-2(4,5)1(6)7/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2;(H,6,7)/t14-,16-,18+;/m0./s1
InChIKeyDTVAJSRJNKWBRQ-KRNKNWKISA-N
XLogP2.98
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155852638
5-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155861908
(1R,6R,9S)-5-(1,3-benzodioxol-5-ylmethyl)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98811884
(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171696133
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155838673
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155860327
(3S,3aS,7aR)-3-prop-2-enoxy-1-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824206
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
2-[[(4aS,7R,7aR)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 171696935
(4aS,7R,7aR)-4-benzyl-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693663

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155828758) is (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is DTVAJSRJNKWBRQ-KRNKNWKISA-N. The full InChI is InChI=1S/C18H23NO4.C2HF3O2/c1-2-8-20-16-6-4-14-18(16)21-9-7-19(14)11-13-3-5-15-17(10-13)23-12-22-15;3-2(4,5)1(6)7/h2-3,5,10,14,16,18H,1,4,6-9,11-12H2;(H,6,7)/t14-,16-,18+;/m0./s1.
What are the key properties of (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 431.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-(1,3-benzodioxol-5-ylmethyl)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).