(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

C19H33NO6 — CID 10523266

IUPAC(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
SMILESO=C(CCCO)CCCCCCCCC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21
InChIInChI=1S/C19H33NO6/c21-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h15-18,21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1
InChIKeyUHNUGSRDRVWRGZ-TVFCKZIOSA-N
MW371.47 g/mol
LogP1.76
Rot. Bonds13

About (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

(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 (PubChem CID 10523266) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10523266
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name(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
SMILESO=C(CCCO)CCCCCCCCC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21
InChIInChI=1S/C19H33NO6/c21-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h15-18,21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1
InChIKeyUHNUGSRDRVWRGZ-TVFCKZIOSA-N
XLogP1.76
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
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
[(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-[(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
(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
[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate
CID 10838151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(CCCO)CCCCCCCCC[C@@H]1[C@@H](O)[C@@H](O)[C@H]2COC(=O)N21.
What is the InChIKey of (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?
The InChIKey is UHNUGSRDRVWRGZ-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H33NO6/c21-12-8-10-14(22)9-6-4-2-1-3-5-7-11-15-17(23)18(24)16-13-26-19(25)20(15)16/h15-18,21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.47 g/mol, XLogP of 1.76, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10523266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).