(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

C25H28O8 — CID 101353568

IUPAC(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCC1(C)OC[C@@H]2O[C@@]3(C(=O)OCc4cccc(Oc5ccccc5)c4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C25H28O8/c1-23(2)28-15-19-20(31-23)21-25(30-19,33-24(3,4)32-21)22(26)27-14-16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19-21H,14-15H2,1-4H3/t19-,20+,21-,25+/m0/s1
InChIKeyVJMIHKPSGKISBQ-UGCAPWQASA-N
MW456.49 g/mol
LogP3.92
Rot. Bonds5

About (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate

(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (PubChem CID 101353568) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
PubChem CID101353568
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
SMILESCC1(C)OC[C@@H]2O[C@@]3(C(=O)OCc4cccc(Oc5ccccc5)c4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C25H28O8/c1-23(2)28-15-19-20(31-23)21-25(30-19,33-24(3,4)32-21)22(26)27-14-16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19-21H,14-15H2,1-4H3/t19-,20+,21-,25+/m0/s1
InChIKeyVJMIHKPSGKISBQ-UGCAPWQASA-N
XLogP3.92
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (CID 101353568) is (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is CC1(C)OC[C@@H]2O[C@@]3(C(=O)OCc4cccc(Oc5ccccc5)c4)OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
The InChIKey is VJMIHKPSGKISBQ-UGCAPWQASA-N. The full InChI is InChI=1S/C25H28O8/c1-23(2)28-15-19-20(31-23)21-25(30-19,33-24(3,4)32-21)22(26)27-14-16-9-8-12-18(13-16)29-17-10-6-5-7-11-17/h5-13,19-21H,14-15H2,1-4H3/t19-,20+,21-,25+/m0/s1.
What are the key properties of (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
(3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate is sourced from PubChem (CID 101353568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).