[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

C17H22O5 — CID 163024338

IUPAC[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)OC3(C)C
InChIInChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3/t8-,12+,13+,14-,16-,17+/m1/s1
InChIKeyNQRGNSMJSDQOED-PZLQVYAASA-N
MW306.36 g/mol
LogP1.79
Rot. Bonds1

About [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate

[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate (PubChem CID 163024338) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate.

Molecular Properties

Compound Name[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
PubChem CID163024338
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)OC3(C)C
InChIInChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3/t8-,12+,13+,14-,16-,17+/m1/s1
InChIKeyNQRGNSMJSDQOED-PZLQVYAASA-N
XLogP1.79
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The IUPAC name of [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate (CID 163024338) is [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate.
What is the SMILES notation for [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The canonical SMILES for [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate is CC(=O)O[C@@H]1[C@H]2O[C@H]2C2=CC(=O)[C@]3(C[C@]2(C)[C@@H]1C)OC3(C)C.
What is the InChIKey of [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
The InChIKey is NQRGNSMJSDQOED-PZLQVYAASA-N. The full InChI is InChI=1S/C17H22O5/c1-8-12(20-9(2)18)14-13(21-14)10-6-11(19)17(7-16(8,10)5)15(3,4)22-17/h6,8,12-14H,7H2,1-5H3/t8-,12+,13+,14-,16-,17+/m1/s1.
What are the key properties of [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate?
[(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1aR,2S,3S,3aR,5R,7bS)-3,3',3',3a-tetramethyl-6-oxospiro[2,3,4,7b-tetrahydro-1aH-naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl] acetate is sourced from PubChem (CID 163024338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).