(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione

C15H20O4 — CID 14164976

IUPAC(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione
SMILESC[C@@H]1CC(=O)C=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C
InChIInChI=1S/C15H20O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-7,11-13,18H,5H2,1-4H3/t7-,11-,12-,13+,15+/m1/s1
InChIKeyGYTISTMGTHKMCE-RMHXPDDSSA-N
MW264.32 g/mol
LogP1.27
Rot. Bonds1

About (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione

(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione (PubChem CID 14164976) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione.

Molecular Properties

Compound Name(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione
PubChem CID14164976
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione
SMILESC[C@@H]1CC(=O)C=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C
InChIInChI=1S/C15H20O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-7,11-13,18H,5H2,1-4H3/t7-,11-,12-,13+,15+/m1/s1
InChIKeyGYTISTMGTHKMCE-RMHXPDDSSA-N
XLogP1.27
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione?
The IUPAC name of (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione (CID 14164976) is (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione.
What is the SMILES notation for (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione?
The canonical SMILES for (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione is C[C@@H]1CC(=O)C=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C.
What is the InChIKey of (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione?
The InChIKey is GYTISTMGTHKMCE-RMHXPDDSSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-5-8(16)6-9-10(17)11-12(19-11)13(14(2,3)18)15(7,9)4/h6-7,11-13,18H,5H2,1-4H3/t7-,11-,12-,13+,15+/m1/s1.
What are the key properties of (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione?
(1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione has a molecular weight of 264.32 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,6R,6aR,7S,7aS)-7-(2-hydroxypropan-2-yl)-6,6a-dimethyl-5,6,7,7a-tetrahydro-1aH-naphtho[2,3-b]oxirene-2,4-dione is sourced from PubChem (CID 14164976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).