(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C19H35NO6 — CID 11824887

IUPAC(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCCC[C@@H](O)CCCCO)N12
InChIInChI=1S/C19H35NO6/c21-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h14-18,21-24H,1-13H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyCWJQTMNBHNXJEB-DUQPFJRNSA-N
MW373.49 g/mol
LogP1.56
Rot. Bonds13

About (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 11824887) has the molecular formula C19H35NO6 and a molecular weight of 373.49 g/mol. Its IUPAC name is (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID11824887
Molecular FormulaC19H35NO6
Molecular Weight373.49 g/mol
Exact Mass373.25
IUPAC Name(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCCC[C@@H](O)CCCCO)N12
InChIInChI=1S/C19H35NO6/c21-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h14-18,21-24H,1-13H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyCWJQTMNBHNXJEB-DUQPFJRNSA-N
XLogP1.56
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Related Compounds

(1S,2S,3S,8S)-3-[(1S)-1,2-dihydroxyethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol
CID 44424519
(5R,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 76322098
(1R,2S,3S,5S,6S,8S)-3-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6-triol
CID 135042871
(1S,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682218
(1R,5R,6R,7R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-1-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 164682219
(1R,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 122366435
(1S,5S,6S,7S,7aR)-1-(fluoromethyl)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 122366442
(5R,6R,7R,7aS)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10352475
(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67171963
(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67173196
(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-hydroxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341815
(5S,6S,7S,7aS)-5-(6-butoxyhexyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341816

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 11824887) is (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCCCCCCC[C@@H](O)CCCCO)N12.
What is the InChIKey of (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is CWJQTMNBHNXJEB-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H35NO6/c21-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h14-18,21-24H,1-13H2/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 373.49 g/mol, XLogP of 1.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,7aR)-5-[(9R)-9,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 11824887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).