3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one

C16H19NO4 — CID 139304781

IUPAC3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one
SMILESCC1=C2C[C@H]([C@H](C)c3noc(=O)o3)CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C16H19NO4/c1-9(14-17-21-15(19)20-14)11-4-6-16(3)7-5-13(18)10(2)12(16)8-11/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+,16-/m0/s1
InChIKeyASJIEZGZACXYEP-ZXLZKYRFSA-N
MW289.33 g/mol
LogP2.99
Rot. Bonds2

About 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one

3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one (PubChem CID 139304781) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one
PubChem CID139304781
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one
SMILESCC1=C2C[C@H]([C@H](C)c3noc(=O)o3)CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C16H19NO4/c1-9(14-17-21-15(19)20-14)11-4-6-16(3)7-5-13(18)10(2)12(16)8-11/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+,16-/m0/s1
InChIKeyASJIEZGZACXYEP-ZXLZKYRFSA-N
XLogP2.99
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one?
The IUPAC name of 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one (CID 139304781) is 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one.
What is the SMILES notation for 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one?
The canonical SMILES for 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one is CC1=C2C[C@H]([C@H](C)c3noc(=O)o3)CC[C@@]2(C)C=CC1=O.
What is the InChIKey of 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one?
The InChIKey is ASJIEZGZACXYEP-ZXLZKYRFSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(14-17-21-15(19)20-14)11-4-6-16(3)7-5-13(18)10(2)12(16)8-11/h5,7,9,11H,4,6,8H2,1-3H3/t9-,11+,16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one?
3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one has a molecular weight of 289.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]-1,4,2-dioxazol-5-one is sourced from PubChem (CID 139304781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).