(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol

C18H34O13 — CID 160915512

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol (PubChem CID 160915512) has the molecular formula C18H34O13 and a molecular weight of 458.46 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol
• PubChem CID: 160915512
• Molecular Formula: C18H34O13
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.20
• IUPAC Name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol
• SMILES: C=CCO.C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C9H16O6.C6H12O6.C3H6O/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9;7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4/h2,5-13H,1,3-4H2;1,3-6,8-12H,2H2;2,4H,1,3H2/t5-,6-,7+,8+,9+;3-,4-,5-,6-;/m11./s1
• InChIKey: SRISOVMKFVVQIB-GAQJGMNESA-N
• XLogP: -5.23
• TPSA: 237.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-5.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol?

The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol (CID 160915512) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol.

What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol?

The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol is C=CCO.C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol?

The InChIKey is SRISOVMKFVVQIB-GAQJGMNESA-N. The full InChI is InChI=1S/C9H16O6.C6H12O6.C3H6O/c1-2-3-14-9-8(13)7(12)6(11)5(4-10)15-9;7-1-3(9)5(11)6(12)4(10)2-8;1-2-3-4/h2,5-13H,1,3-4H2;1,3-6,8-12H,2H2;2,4H,1,3H2/t5-,6-,7+,8+,9+;3-,4-,5-,6-;/m11./s1.

What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol?

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol has a molecular weight of 458.46 g/mol, XLogP of -5.23, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;prop-2-en-1-ol is sourced from PubChem (CID 160915512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).