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

C14H17NO4 — CID 11958153

IUPAC(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@@H]2C[C@H](O)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C14H17NO4/c16-13-6-11-8-19-14(17)15(11)12(13)9-18-7-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyJOANTRGCPQWSSL-XQQFMLRXSA-N
MW263.29 g/mol
LogP1.16
Rot. Bonds4

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

(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (PubChem CID 11958153) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.

Molecular Properties

Compound Name(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
PubChem CID11958153
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
SMILESO=C1OC[C@@H]2C[C@H](O)[C@@H](COCc3ccccc3)N12
InChIInChI=1S/C14H17NO4/c16-13-6-11-8-19-14(17)15(11)12(13)9-18-7-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1
InChIKeyJOANTRGCPQWSSL-XQQFMLRXSA-N
XLogP1.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 175256880
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11254785
3-[(3R,4S)-2-benzyl-3-(phenylmethoxymethyl)-1,2-oxazolidine-4-carbonyl]-1,3-oxazolidin-2-one
CID 11223206
(5S)-3-phenyl-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 124582958
(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
(5R,6S,7R,7aS)-3-oxo-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-5-carbonitrile
CID 56927013
6-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxan-4-ol
CID 137482941
(2R,3R,5R,6R)-2,3-dihydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 130422396

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The IUPAC name of (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one (CID 11958153) is (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one.
What is the SMILES notation for (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The canonical SMILES for (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is O=C1OC[C@@H]2C[C@H](O)[C@@H](COCc3ccccc3)N12.
What is the InChIKey of (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
The InChIKey is JOANTRGCPQWSSL-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13-6-11-8-19-14(17)15(11)12(13)9-18-7-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13-/m0/s1.
What are the key properties of (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one?
(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one has a molecular weight of 263.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one is sourced from PubChem (CID 11958153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).