(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

C19H27NO5 — CID 67174968

IUPAC(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-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](CCCCCCOCc3ccccc3)N12
InChIInChI=1S/C19H27NO5/c21-17-15(20-16(18(17)22)13-25-19(20)23)10-6-1-2-7-11-24-12-14-8-4-3-5-9-14/h3-5,8-9,15-18,21-22H,1-2,6-7,10-13H2/t15-,16-,17-,18-/m0/s1
InChIKeyYOSTXSDDKRVIDJ-XSLAGTTESA-N
MW349.43 g/mol
LogP2.08
Rot. Bonds9

About (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one

(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 67174968) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID67174968
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-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](CCCCCCOCc3ccccc3)N12
InChIInChI=1S/C19H27NO5/c21-17-15(20-16(18(17)22)13-25-19(20)23)10-6-1-2-7-11-24-12-14-8-4-3-5-9-14/h3-5,8-9,15-18,21-22H,1-2,6-7,10-13H2/t15-,16-,17-,18-/m0/s1
InChIKeyYOSTXSDDKRVIDJ-XSLAGTTESA-N
XLogP2.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 67174968) is (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-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](CCCCCCOCc3ccccc3)N12.
What is the InChIKey of (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is YOSTXSDDKRVIDJ-XSLAGTTESA-N. The full InChI is InChI=1S/C19H27NO5/c21-17-15(20-16(18(17)22)13-25-19(20)23)10-6-1-2-7-11-24-12-14-8-4-3-5-9-14/h3-5,8-9,15-18,21-22H,1-2,6-7,10-13H2/t15-,16-,17-,18-/m0/s1.
What are the key properties of (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 349.43 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S,7aS)-6,7-dihydroxy-5-(6-phenylmethoxyhexyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 67174968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).