(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

C42H41NO6 — CID 134878750

IUPAC(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESc1ccc(COC[C@H]2O[C@@]3(CC(c4ccccc4)=NO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H41NO6/c1-6-16-32(17-7-1)27-44-31-38-39(45-28-33-18-8-2-9-19-33)40(46-29-34-20-10-3-11-21-34)41(47-30-35-22-12-4-13-23-35)42(48-38)26-37(43-49-42)36-24-14-5-15-25-36/h1-25,38-41H,26-31H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeyQRTNCRZZSCETFJ-QBLDGPCBSA-N
MW655.79 g/mol
LogP7.88
Rot. Bonds14

About (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 134878750) has the molecular formula C42H41NO6 and a molecular weight of 655.79 g/mol. Its IUPAC name is (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID134878750
Molecular FormulaC42H41NO6
Molecular Weight655.79 g/mol
Exact Mass655.29
IUPAC Name(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESc1ccc(COC[C@H]2O[C@@]3(CC(c4ccccc4)=NO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H41NO6/c1-6-16-32(17-7-1)27-44-31-38-39(45-28-33-18-8-2-9-19-33)40(46-29-34-20-10-3-11-21-34)41(47-30-35-22-12-4-13-23-35)42(48-38)26-37(43-49-42)36-24-14-5-15-25-36/h1-25,38-41H,26-31H2/t38-,39-,40+,41-,42-/m1/s1
InChIKeyQRTNCRZZSCETFJ-QBLDGPCBSA-N
XLogP7.88
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.79
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (CID 134878750) is (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is c1ccc(COC[C@H]2O[C@@]3(CC(c4ccccc4)=NO3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is QRTNCRZZSCETFJ-QBLDGPCBSA-N. The full InChI is InChI=1S/C42H41NO6/c1-6-16-32(17-7-1)27-44-31-38-39(45-28-33-18-8-2-9-19-33)40(46-29-34-20-10-3-11-21-34)41(47-30-35-22-12-4-13-23-35)42(48-38)26-37(43-49-42)36-24-14-5-15-25-36/h1-25,38-41H,26-31H2/t38-,39-,40+,41-,42-/m1/s1.
What are the key properties of (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
(5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 655.79 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8R,9R)-3-phenyl-6,7,8-tris(phenylmethoxy)-9-(phenylmethoxymethyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 134878750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).