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

C19H33NO7 — CID 10596382

IUPAC(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C(CCCCO)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C19H33NO7/c21-11-7-6-9-13(22)8-4-2-1-3-5-10-15(23)16-18(25)17(24)14-12-27-19(26)20(14)16/h14-18,21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyKDXWLYMCFKOTSZ-DUQPFJRNSA-N
MW387.47 g/mol
LogP0.73
Rot. Bonds13

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

(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 10596382) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-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-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID10596382
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C(CCCCO)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C19H33NO7/c21-11-7-6-9-13(22)8-4-2-1-3-5-10-15(23)16-18(25)17(24)14-12-27-19(26)20(14)16/h14-18,21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeyKDXWLYMCFKOTSZ-DUQPFJRNSA-N
XLogP0.73
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-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

(10R)-10-[(3S,5R,6R,7R,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 9998578
(10R)-10-[(3S,5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 101096882
(5R,6R,7S,8R)-6,7-dihydroxy-5-(hydroxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 24851479
methyl (3R)-5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxypentanoate
CID 134853329
(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
(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 144185858
(5R,6R,7S,7aR)-6,7-dihydroxy-5-(13-hydroxy-10-oxotridecyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10523266
[(13R)-13-acetyloxy-13-[(5S,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-oxotridecyl] acetate
CID 10528394
(5R,6R,7R,7aR)-5-[(10S)-10,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10761895

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-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-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 10596382) is (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-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-[(1R)-1,13-dihydroxy-9-oxotridecyl]-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-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C(CCCCO)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is KDXWLYMCFKOTSZ-DUQPFJRNSA-N. The full InChI is InChI=1S/C19H33NO7/c21-11-7-6-9-13(22)8-4-2-1-3-5-10-15(23)16-18(25)17(24)14-12-27-19(26)20(14)16/h14-18,21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 387.47 g/mol, XLogP of 0.73, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 10596382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).