[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride

C29H48ClN3O6 — CID 90677744

About [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride

[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride (PubChem CID 90677744) has the molecular formula C29H48ClN3O6 and a molecular weight of 570.17 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride.

Molecular Properties

• Compound Name: [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
• PubChem CID: 90677744
• Molecular Formula: C29H48ClN3O6
• Molecular Weight: 570.17 g/mol
• Exact Mass: 569.32
• IUPAC Name: [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride
• SMILES: Cl.[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC)O[C@H]12
• InChI: InChI=1S/C29H47N3O6.ClH/c1-3-5-7-9-11-13-15-17-24(33)35-21-22-26(37-25(34)18-16-14-12-10-8-6-4-2)27-28(36-22)32-20-19-23(30)31-29(32)38-27;/h19-20,22,26-28,30H,3-18,21H2,1-2H3;1H/b30-23+;/t22-,26-,27+,28-;/m1./s1
• InChIKey: YIFDYVLQLGOJIL-DXDTXCGPSA-N
• XLogP: 6.18
• TPSA: 112.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.17
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride?

The IUPAC name of [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride (CID 90677744) is [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride.

What is the SMILES notation for [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride?

The canonical SMILES for [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride is Cl.[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCC)[C@@H](COC(=O)CCCCCCCCC)O[C@H]12.

What is the InChIKey of [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride?

The InChIKey is YIFDYVLQLGOJIL-DXDTXCGPSA-N. The full InChI is InChI=1S/C29H47N3O6.ClH/c1-3-5-7-9-11-13-15-17-24(33)35-21-22-26(37-25(34)18-16-14-12-10-8-6-4-2)27-28(36-22)32-20-19-23(30)31-29(32)38-27;/h19-20,22,26-28,30H,3-18,21H2,1-2H3;1H/b30-23+;/t22-,26-,27+,28-;/m1./s1.

What are the key properties of [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride?

[(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride has a molecular weight of 570.17 g/mol, XLogP of 6.18, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6S)-5-decanoyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl decanoate;hydrochloride is sourced from PubChem (CID 90677744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).