[(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] dodecanoate

C21H33N3O5 — CID 90677711

IUPAC[(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] dodecanoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCC)[C@@H](CO)O[C@H]12
InChIInChI=1S/C21H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-17(26)28-18-15(14-25)27-20-19(18)29-21-23-16(22)12-13-24(20)21/h12-13,15,18-20,22,25H,2-11,14H2,1H3/b22-16+/t15-,18-,19+,20-/m1/s1
InChIKeyFDCSKKJIXDWGJL-PRQNGAEQSA-N
MW407.51 g/mol
LogP2.85
Rot. Bonds12

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] dodecanoate

[(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] dodecanoate (PubChem CID 90677711) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 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] dodecanoate.

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] dodecanoate
PubChem CID90677711
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
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] dodecanoate
SMILES[H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCC)[C@@H](CO)O[C@H]12
InChIInChI=1S/C21H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-17(26)28-18-15(14-25)27-20-19(18)29-21-23-16(22)12-13-24(20)21/h12-13,15,18-20,22,25H,2-11,14H2,1H3/b22-16+/t15-,18-,19+,20-/m1/s1
InChIKeyFDCSKKJIXDWGJL-PRQNGAEQSA-N
XLogP2.85
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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] dodecanoate with MolForge

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Related Compounds

[(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] nonanoate
CID 90677705
[(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
[(2R,4R,5R,6S)-10-imino-5-octadecanoyloxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl octadecanoate
CID 90677753
[(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
[(2R,4R,5R,6S)-10-imino-5-[(Z)-octadec-9-enoyl]oxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl (Z)-octadec-9-enoate
CID 90677769
[(2R,4R,5R,6S)-4-[[butoxy(hydroxy)phosphoryl]oxymethyl]-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-yl] tetradecanoate
CID 56679622
[(2R,4R,5R,6R)-5-(11-butylsulfanylundecanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 11-butylsulfanylundecanoate;hydrochloride
CID 90669268
[(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] acetate;hydrochloride
CID 90677692
(2R,4R,5R,6S)-4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol;hydrochloride
CID 25050
(1R,9S,10R,12R)-10-(hydroxymethyl)-5-imino-8,11-dioxa-2,6-diazatricyclo[7.2.1.02,7]dodeca-3,6-dien-12-ol
CID 23229106
[(2R,4R,5R,6S)-5-acetyloxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 2,2-dimethylpropanoate
CID 90677759
[(2R,4R,5R,6R)-5-(3-benzamidopropanoyloxy)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl 3-benzamidopropanoate
CID 90669241

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] dodecanoate?
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] dodecanoate (CID 90677711) 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] dodecanoate.
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] dodecanoate?
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] dodecanoate is [H]/N=c1\ccn2c(n1)O[C@H]1[C@H](OC(=O)CCCCCCCCCCC)[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] dodecanoate?
The InChIKey is FDCSKKJIXDWGJL-PRQNGAEQSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-2-3-4-5-6-7-8-9-10-11-17(26)28-18-15(14-25)27-20-19(18)29-21-23-16(22)12-13-24(20)21/h12-13,15,18-20,22,25H,2-11,14H2,1H3/b22-16+/t15-,18-,19+,20-/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] dodecanoate?
[(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] dodecanoate has a molecular weight of 407.51 g/mol, XLogP of 2.85, 12 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] dodecanoate is sourced from PubChem (CID 90677711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).