(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C12H15NO6 — CID 124677688

IUPAC(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H](O)CO)C(=O)[C@@H]13)O2
InChIInChI=1S/C12H15NO6/c14-4-6(15)3-13-5-12-2-1-7(19-12)8(11(17)18)9(12)10(13)16/h1-2,6-9,14-15H,3-5H2,(H,17,18)/t6-,7-,8-,9-,12+/m1/s1
InChIKeyMVOPBVSNTAHWTI-QFQOQTIOSA-N
MW269.25 g/mol
LogP-1.79
Rot. Bonds4

About (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 124677688) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID124677688
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H](O)CO)C(=O)[C@@H]13)O2
InChIInChI=1S/C12H15NO6/c14-4-6(15)3-13-5-12-2-1-7(19-12)8(11(17)18)9(12)10(13)16/h1-2,6-9,14-15H,3-5H2,(H,17,18)/t6-,7-,8-,9-,12+/m1/s1
InChIKeyMVOPBVSNTAHWTI-QFQOQTIOSA-N
XLogP-1.79
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

methyl (1R,5S,6S,7R)-3-[(2S)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124789251
(1S,5S,6R,7R)-3-[(2S)-2-hydroxy-3-phenoxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11906591
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1R,5R,6R,7R)-4-oxo-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124775888
(1S,5S,6R,7R)-3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888425
(1S,5S,6S,7S)-3-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98135371
(1S,5R,6S,7R)-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6353789
3-[2-(cyclohexen-1-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831565
(1S,5S,6R,7S)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308708

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 124677688) is (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@@H]1[C@H]2C=C[C@@]3(CN(C[C@@H](O)CO)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is MVOPBVSNTAHWTI-QFQOQTIOSA-N. The full InChI is InChI=1S/C12H15NO6/c14-4-6(15)3-13-5-12-2-1-7(19-12)8(11(17)18)9(12)10(13)16/h1-2,6-9,14-15H,3-5H2,(H,17,18)/t6-,7-,8-,9-,12+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of -1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-[(2R)-2,3-dihydroxypropyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 124677688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).