[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate

C24H28O7 — CID 10296179

IUPAC[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C[C@@H](C)C(=O)[C@H]3OC(c4ccccc4)OC[C@@]132
InChIInChI=1S/C24H28O7/c1-13-9-17-23(11-27-21(31-20(23)18(13)26)15-7-5-4-6-8-15)22(3)10-16(29-14(2)25)19(30-17)24(22)12-28-24/h4-8,13,16-17,19-21H,9-12H2,1-3H3/t13-,16-,17?,19?,20-,21?,22-,23-,24?/m1/s1
InChIKeyKXAFRICJLPNHPG-JXBIZYFGSA-N
MW428.48 g/mol
LogP2.57
Rot. Bonds2

About [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate

[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate (PubChem CID 10296179) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate
PubChem CID10296179
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C[C@@H](C)C(=O)[C@H]3OC(c4ccccc4)OC[C@@]132
InChIInChI=1S/C24H28O7/c1-13-9-17-23(11-27-21(31-20(23)18(13)26)15-7-5-4-6-8-15)22(3)10-16(29-14(2)25)19(30-17)24(22)12-28-24/h4-8,13,16-17,19-21H,9-12H2,1-3H3/t13-,16-,17?,19?,20-,21?,22-,23-,24?/m1/s1
InChIKeyKXAFRICJLPNHPG-JXBIZYFGSA-N
XLogP2.57
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
CID 50918808
[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
CID 162938405
[(2S,3S,4S,6S)-3-acetyloxy-2-methyl-6-phenyloxan-4-yl] acetate
CID 10039969
[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 11473563
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
[(1R,2R,3S,4R,7S,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 162940702
methyl (3aR,5S,7R,7aR)-7-acetyloxy-5-hydroxy-2-phenyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11056799
[(4aR,7S,8S,8aR)-8-hydroxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl] acetate
CID 10979135
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205
(4,5-diacetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) 3-phenyloxirane-2-carboxylate
CID 14757788
[(2R,3R,4S,6R)-3-methyl-2-phenyl-6-(2-phenylethyl)oxan-4-yl] acetate
CID 101271158
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate?
The IUPAC name of [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate (CID 10296179) is [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate.
What is the SMILES notation for [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate?
The canonical SMILES for [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C3(CO3)C1OC1C[C@@H](C)C(=O)[C@H]3OC(c4ccccc4)OC[C@@]132.
What is the InChIKey of [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate?
The InChIKey is KXAFRICJLPNHPG-JXBIZYFGSA-N. The full InChI is InChI=1S/C24H28O7/c1-13-9-17-23(11-27-21(31-20(23)18(13)26)15-7-5-4-6-8-15)22(3)10-16(29-14(2)25)19(30-17)24(22)12-28-24/h4-8,13,16-17,19-21H,9-12H2,1-3H3/t13-,16-,17?,19?,20-,21?,22-,23-,24?/m1/s1.
What are the key properties of [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate?
[(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate has a molecular weight of 428.48 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,7S,9R,14R)-1,9-dimethyl-8-oxo-5-phenylspiro[4,6,12-trioxatetracyclo[11.2.1.02,7.02,11]hexadecane-16,2'-oxirane]-14-yl] acetate is sourced from PubChem (CID 10296179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).