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

C19H24O7 — CID 23660295

IUPACbenzyl (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)OCc4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C19H24O7/c1-17(2)22-11-13-14(24-17)15-19(23-13,26-18(3,4)25-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyPNCULYCATUKVNY-QCUYGVNKSA-N
MW364.39 g/mol
LogP2.13
Rot. Bonds3

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

benzyl (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 23660295) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is benzyl (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 Namebenzyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate
PubChem CID23660295
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Namebenzyl (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)OCc4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1
InChIInChI=1S/C19H24O7/c1-17(2)22-11-13-14(24-17)15-19(23-13,26-18(3,4)25-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyPNCULYCATUKVNY-QCUYGVNKSA-N
XLogP2.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl (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 benzyl (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 benzyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate (CID 23660295) is benzyl (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 benzyl (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 benzyl (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)OCc4ccccc4)OC(C)(C)O[C@H]3[C@@H]2O1.
What is the InChIKey of benzyl (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 PNCULYCATUKVNY-QCUYGVNKSA-N. The full InChI is InChI=1S/C19H24O7/c1-17(2)22-11-13-14(24-17)15-19(23-13,26-18(3,4)25-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-,19+/m0/s1.
What are the key properties of benzyl (1R,2S,6R,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-6-carboxylate?
benzyl (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 364.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (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 23660295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).