(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane

C31H42O9 — CID 101198831

IUPAC(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
SMILESCC1(C)O[C@@H]2[C@H](OCc3ccccc3)[C@H]3OCCOCCOCCOCCO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C31H42O9/c1-31(2)39-29-27(37-21-23-9-5-3-6-10-23)25-26(28(30(29)40-31)38-22-24-11-7-4-8-12-24)36-20-18-34-16-14-32-13-15-33-17-19-35-25/h3-12,25-30H,13-22H2,1-2H3/t25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyJHPXVJHEPOAPGU-XBSCKGQLSA-N
MW558.67 g/mol
LogP3.52
Rot. Bonds6

About (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane

(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane (PubChem CID 101198831) has the molecular formula C31H42O9 and a molecular weight of 558.67 g/mol. Its IUPAC name is (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane.

Molecular Properties

Compound Name(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
PubChem CID101198831
Molecular FormulaC31H42O9
Molecular Weight558.67 g/mol
Exact Mass558.28
IUPAC Name(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
SMILESCC1(C)O[C@@H]2[C@H](OCc3ccccc3)[C@H]3OCCOCCOCCOCCO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C31H42O9/c1-31(2)39-29-27(37-21-23-9-5-3-6-10-23)25-26(28(30(29)40-31)38-22-24-11-7-4-8-12-24)36-20-18-34-16-14-32-13-15-33-17-19-35-25/h3-12,25-30H,13-22H2,1-2H3/t25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyJHPXVJHEPOAPGU-XBSCKGQLSA-N
XLogP3.52
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.67
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane?
The IUPAC name of (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane (CID 101198831) is (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane.
What is the SMILES notation for (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane?
The canonical SMILES for (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane is CC1(C)O[C@@H]2[C@H](OCc3ccccc3)[C@H]3OCCOCCOCCOCCO[C@@H]3[C@@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane?
The InChIKey is JHPXVJHEPOAPGU-XBSCKGQLSA-N. The full InChI is InChI=1S/C31H42O9/c1-31(2)39-29-27(37-21-23-9-5-3-6-10-23)25-26(28(30(29)40-31)38-22-24-11-7-4-8-12-24)36-20-18-34-16-14-32-13-15-33-17-19-35-25/h3-12,25-30H,13-22H2,1-2H3/t25-,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane?
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane has a molecular weight of 558.67 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane is sourced from PubChem (CID 101198831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).