[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate

C27H37NO6 — CID 91209945

IUPAC[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate
SMILESCC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3C3COC=N3)C12C
InChIInChI=1S/C27H37NO6/c1-15(29)33-21-11-18-24(2,3)20(30)8-10-25(18,4)17-7-9-26(5)19(27(17,21)6)12-22(31)34-23(26)16-13-32-14-28-16/h12,14,16-18,21,23H,7-11,13H2,1-6H3
InChIKeyAEOFFIUBMYCFRV-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.03
Rot. Bonds2

About [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate

[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate (PubChem CID 91209945) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate.

Molecular Properties

Compound Name[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate
PubChem CID91209945
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate
SMILESCC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3C3COC=N3)C12C
InChIInChI=1S/C27H37NO6/c1-15(29)33-21-11-18-24(2,3)20(30)8-10-25(18,4)17-7-9-26(5)19(27(17,21)6)12-22(31)34-23(26)16-13-32-14-28-16/h12,14,16-18,21,23H,7-11,13H2,1-6H3
InChIKeyAEOFFIUBMYCFRV-UHFFFAOYSA-N
XLogP4.03
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate with MolForge

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Related Compounds

[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[(5R,7R,8R,9R,10R,13R,17R)-17-[(2S,3R,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 102196222
[(1R,4bR,5R,6aR,8S,10aS,12aR)-1-(furan-3-yl)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 66804652
[(2R,10R,11R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,14-dioxo-4,15-dioxapentacyclo[9.8.0.02,8.03,5.012,17]nonadec-12-en-10-yl] acetate
CID 59226789
methyl (1S,8S,12R)-19-acetyloxy-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecane-7-carboxylate
CID 16758085
[1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 90686010
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(1R,3bR,4R,5aR,10aR,10bR,12aS)-1-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]-3b,6,6,10a,12a-pentamethyl-8-oxo-1,2,4,5,5a,10b,11,12-octahydroindeno[5,4-g][2]benzoxepin-4-yl] acetate
CID 177381307
[(1S,4bS,5R,8R,10S,10aR,12aR)-1-(furan-3-yl)-8,10-dihydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73354262

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate?
The IUPAC name of [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate (CID 91209945) is [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate.
What is the SMILES notation for [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate?
The canonical SMILES for [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate is CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3C3COC=N3)C12C.
What is the InChIKey of [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate?
The InChIKey is AEOFFIUBMYCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-15(29)33-21-11-18-24(2,3)20(30)8-10-25(18,4)17-7-9-26(5)19(27(17,21)6)12-22(31)34-23(26)16-13-32-14-28-16/h12,14,16-18,21,23H,7-11,13H2,1-6H3.
What are the key properties of [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate?
[1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate has a molecular weight of 471.59 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-dihydro-1,3-oxazol-4-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,9,10,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-5-yl] acetate is sourced from PubChem (CID 91209945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).