(2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

C33H33N3O6 — CID 14375718

About (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one

(2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (PubChem CID 14375718) has the molecular formula C33H33N3O6 and a molecular weight of 567.64 g/mol. Its IUPAC name is (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

Molecular Properties

• Compound Name: (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
• PubChem CID: 14375718
• Molecular Formula: C33H33N3O6
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.24
• IUPAC Name: (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H]3[C@@H](Oc4nc(=O)ccn43)[C@@H]2N2CCOCC2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H33N3O6/c1-38-26-14-12-25(13-15-26)33(23-8-4-2-5-9-23,24-10-6-3-7-11-24)40-22-27-29(35-18-20-39-21-19-35)30-31(41-27)36-17-16-28(37)34-32(36)42-30/h2-17,27,29-31H,18-22H2,1H3/t27-,29-,30+,31-/m1/s1
• InChIKey: JKDWANNFZVYAHI-WPFAILKGSA-N
• XLogP: 3.62
• TPSA: 84.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?

The IUPAC name of (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one (CID 14375718) is (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one.

What is the SMILES notation for (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?

The canonical SMILES for (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is COc1ccc(C(OC[C@H]2O[C@@H]3[C@@H](Oc4nc(=O)ccn43)[C@@H]2N2CCOCC2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?

The InChIKey is JKDWANNFZVYAHI-WPFAILKGSA-N. The full InChI is InChI=1S/C33H33N3O6/c1-38-26-14-12-25(13-15-26)33(23-8-4-2-5-9-23,24-10-6-3-7-11-24)40-22-27-29(35-18-20-39-21-19-35)30-31(41-27)36-17-16-28(37)34-32(36)42-30/h2-17,27,29-31H,18-22H2,1H3/t27-,29-,30+,31-/m1/s1.

What are the key properties of (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one?

(2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one has a molecular weight of 567.64 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6S)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-morpholin-4-yl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one is sourced from PubChem (CID 14375718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).