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

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

[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride (PubChem CID 90677729) has the molecular formula C27H44ClN3O5 and a molecular weight of 526.12 g/mol. Its IUPAC name is [(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride.

Molecular Properties

Compound Name	[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride
PubChem CID	90677729
Molecular Formula	C27H44ClN3O5
Molecular Weight	526.12 g/mol
Exact Mass	525.30
IUPAC Name	[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride
SMILES	Cl.[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H](CO)O[C@H]12
InChI	InChI=1S/C27H43N3O5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)34-24-21(20-31)33-26-25(24)35-27-29-22(28)18-19-30(26)27;/h9-10,18-19,21,24-26,28,31H,2-8,11-17,20H2,1H3;1H/b10-9-,28-22+;/t21-,24-,25+,26-;/m1./s1
InChIKey	ZKXASSCMSFCBQL-NUIOXPTMSA-N
XLogP	5.38
TPSA	106.66 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	17
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of [(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride (CID 90677729) is [(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride.

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

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

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

The InChIKey is ZKXASSCMSFCBQL-NUIOXPTMSA-N. The full InChI is InChI=1S/C27H43N3O5.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)34-24-21(20-31)33-26-25(24)35-27-29-22(28)18-19-30(26)27;/h9-10,18-19,21,24-26,28,31H,2-8,11-17,20H2,1H3;1H/b10-9-,28-22+;/t21-,24-,25+,26-;/m1./s1.

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

[(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride has a molecular weight of 526.12 g/mol, XLogP of 5.38, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] (Z)-octadec-9-enoate;hydrochloride is sourced from PubChem (CID 90677729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).