[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate

C17H22O4 — CID 163018535

IUPAC[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)[C@H]1C(=O)C=C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C17H22O4/c1-10(9-20-12(3)18)15-13(19)7-8-17-14(21-17)6-5-11(2)16(15,17)4/h7-9,11,14-15H,5-6H2,1-4H3/b10-9+/t11-,14+,15-,16-,17+/m0/s1
InChIKeyQKGMLVZVDHLJMV-GICZJTRLSA-N
MW290.36 g/mol
LogP2.78
Rot. Bonds2

About [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate

[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate (PubChem CID 163018535) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate
PubChem CID163018535
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate
SMILESCC(=O)O/C=C(\C)[C@H]1C(=O)C=C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C
InChIInChI=1S/C17H22O4/c1-10(9-20-12(3)18)15-13(19)7-8-17-14(21-17)6-5-11(2)16(15,17)4/h7-9,11,14-15H,5-6H2,1-4H3/b10-9+/t11-,14+,15-,16-,17+/m0/s1
InChIKeyQKGMLVZVDHLJMV-GICZJTRLSA-N
XLogP2.78
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate?
The IUPAC name of [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate (CID 163018535) is [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate.
What is the SMILES notation for [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate?
The canonical SMILES for [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate is CC(=O)O/C=C(\C)[C@H]1C(=O)C=C[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C.
What is the InChIKey of [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate?
The InChIKey is QKGMLVZVDHLJMV-GICZJTRLSA-N. The full InChI is InChI=1S/C17H22O4/c1-10(9-20-12(3)18)15-13(19)7-8-17-14(21-17)6-5-11(2)16(15,17)4/h7-9,11,14-15H,5-6H2,1-4H3/b10-9+/t11-,14+,15-,16-,17+/m0/s1.
What are the key properties of [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate?
[(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate has a molecular weight of 290.36 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(1aR,4S,4aS,5R,8aS)-4,4a-dimethyl-6-oxo-2,3,4,5-tetrahydro-1aH-naphtho[4a,5-b]oxiren-5-yl]prop-1-enyl] acetate is sourced from PubChem (CID 163018535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).