(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one

C10H9NO3 — CID 122484692

IUPAC(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](CO)[C@@H](c2cc#ccc2)O1
InChIInChI=1S/C10H9NO3/c12-6-8-9(14-10(13)11-8)7-4-2-1-3-5-7/h2,4-5,8-9,12H,6H2,(H,11,13)/t8-,9-/m1/s1
InChIKeyVRZVZAHKXXAITN-RKDXNWHRSA-N
MW191.19 g/mol
LogP0.43
Rot. Bonds2

About (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one

(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 122484692) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID122484692
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](CO)[C@@H](c2cc#ccc2)O1
InChIInChI=1S/C10H9NO3/c12-6-8-9(14-10(13)11-8)7-4-2-1-3-5-7/h2,4-5,8-9,12H,6H2,(H,11,13)/t8-,9-/m1/s1
InChIKeyVRZVZAHKXXAITN-RKDXNWHRSA-N
XLogP0.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 122484692) is (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1N[C@H](CO)[C@@H](c2cc#ccc2)O1.
What is the InChIKey of (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is VRZVZAHKXXAITN-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H9NO3/c12-6-8-9(14-10(13)11-8)7-4-2-1-3-5-7/h2,4-5,8-9,12H,6H2,(H,11,13)/t8-,9-/m1/s1.
What are the key properties of (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one?
(4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 191.19 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-cyclohexa-1,5-dien-3-yn-1-yl-4-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 122484692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).