6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

C15H20O4 — CID 14543466

IUPAC6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESCC1C(O)CCC2=CC(=O)C3(C4(C)CO4)OC3C21C
InChIInChI=1S/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3
InChIKeyHKPKDBKOAYLOQF-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.22
Rot. Bonds1

About 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one

6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (PubChem CID 14543466) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.

Molecular Properties

Compound Name6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
PubChem CID14543466
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
SMILESCC1C(O)CCC2=CC(=O)C3(C4(C)CO4)OC3C21C
InChIInChI=1S/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3
InChIKeyHKPKDBKOAYLOQF-UHFFFAOYSA-N
XLogP1.22
TPSA62.36 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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1aS,6R,7R,7aR,7bR)-6-hydroxy-1a-[(2S)-2-(hydroxymethyl)oxiran-2-yl]-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 162865831
(1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one
CID 90683033
2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
CID 73318802
3-(1,2-dihydroxypropan-2-yl)-6-hydroxy-4a,5-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 14543481
5-hydroxy-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68964317
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(1aR,7aR,7bS)-1,1,7,7a-tetramethyl-1a,2,3,6,7,7b-hexahydrocyclopropa[a]naphthalen-5-one
CID 154790916
(8S,9S,10R,13R,14S,17S)-17-ethyl-1,2,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90730383
(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
(8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68720780
[2-[(8'S,9'S,10'R,13'S,14'S,17'R)-1'-hydroxy-10',13'-dimethyl-3'-oxo-4-propylspiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 56617287

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The IUPAC name of 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one (CID 14543466) is 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one.
What is the SMILES notation for 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The canonical SMILES for 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is CC1C(O)CCC2=CC(=O)C3(C4(C)CO4)OC3C21C.
What is the InChIKey of 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
The InChIKey is HKPKDBKOAYLOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-10(16)5-4-9-6-11(17)15(13(2)7-18-13)12(19-15)14(8,9)3/h6,8,10,12,16H,4-5,7H2,1-3H3.
What are the key properties of 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one?
6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7,7a-dimethyl-1a-(2-methyloxiran-2-yl)-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one is sourced from PubChem (CID 14543466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).