(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one

C16H18O5 — CID 11022602

IUPAC(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one
SMILESC[C@@H]1C(=O)CO[C@@H]2[C@H]1O[C@@H]1CO[C@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C16H18O5/c1-9-11(17)7-18-15-13(9)20-12-8-19-16(21-14(12)15)10-5-3-2-4-6-10/h2-6,9,12-16H,7-8H2,1H3/t9-,12-,13+,14+,15-,16+/m1/s1
InChIKeyIZGTVNHJGWITGJ-XODNIXLUSA-N
MW290.31 g/mol
LogP1.47
Rot. Bonds1

About (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one

(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one (PubChem CID 11022602) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one.

Molecular Properties

Compound Name(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one
PubChem CID11022602
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one
SMILESC[C@@H]1C(=O)CO[C@@H]2[C@H]1O[C@@H]1CO[C@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C16H18O5/c1-9-11(17)7-18-15-13(9)20-12-8-19-16(21-14(12)15)10-5-3-2-4-6-10/h2-6,9,12-16H,7-8H2,1H3/t9-,12-,13+,14+,15-,16+/m1/s1
InChIKeyIZGTVNHJGWITGJ-XODNIXLUSA-N
XLogP1.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one?
The IUPAC name of (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one (CID 11022602) is (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one.
What is the SMILES notation for (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one?
The canonical SMILES for (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one is C[C@@H]1C(=O)CO[C@@H]2[C@H]1O[C@@H]1CO[C@H](c3ccccc3)O[C@H]21.
What is the InChIKey of (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one?
The InChIKey is IZGTVNHJGWITGJ-XODNIXLUSA-N. The full InChI is InChI=1S/C16H18O5/c1-9-11(17)7-18-15-13(9)20-12-8-19-16(21-14(12)15)10-5-3-2-4-6-10/h2-6,9,12-16H,7-8H2,1H3/t9-,12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one?
(1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one has a molecular weight of 290.31 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7R,9S,10S)-10-methyl-4-phenyl-3,5,8,13-tetraoxatricyclo[7.4.0.02,7]tridecan-11-one is sourced from PubChem (CID 11022602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).