(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione

C25H24O5 — CID 163186212

IUPAC(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione
SMILESC[C@@H]1C(=O)C2=C(O[C@@H]1C)C1=C(OC(C)(C)C=C1)[C@H]1C(c3ccccc3)=CC(=O)O[C@@H]21
InChIInChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,19,24H,1-4H3/t13-,14+,19+,24+/m0/s1
InChIKeyAURANRRSUJGVOJ-BGJGWITESA-N
MW404.46 g/mol
LogP4.12
Rot. Bonds1

About (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione

(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione (PubChem CID 163186212) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione.

Molecular Properties

Compound Name(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione
PubChem CID163186212
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione
SMILESC[C@@H]1C(=O)C2=C(O[C@@H]1C)C1=C(OC(C)(C)C=C1)[C@H]1C(c3ccccc3)=CC(=O)O[C@@H]21
InChIInChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,19,24H,1-4H3/t13-,14+,19+,24+/m0/s1
InChIKeyAURANRRSUJGVOJ-BGJGWITESA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione?
The IUPAC name of (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione (CID 163186212) is (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione.
What is the SMILES notation for (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione?
The canonical SMILES for (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione is C[C@@H]1C(=O)C2=C(O[C@@H]1C)C1=C(OC(C)(C)C=C1)[C@H]1C(c3ccccc3)=CC(=O)O[C@@H]21.
What is the InChIKey of (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione?
The InChIKey is AURANRRSUJGVOJ-BGJGWITESA-N. The full InChI is InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,19,24H,1-4H3/t13-,14+,19+,24+/m0/s1.
What are the key properties of (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione?
(2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione has a molecular weight of 404.46 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S,16R,17S)-10,10,16,17-tetramethyl-6-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),5,8(13),11-tetraene-4,18-dione is sourced from PubChem (CID 163186212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).