(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one

C30H60O29 — CID 163567885

About (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one

(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one (PubChem CID 163567885) has the molecular formula C30H60O29 and a molecular weight of 884.78 g/mol. Its IUPAC name is (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one.

Molecular Properties

• Compound Name: (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one
• PubChem CID: 163567885
• Molecular Formula: C30H60O29
• Molecular Weight: 884.78 g/mol
• Exact Mass: 884.32
• IUPAC Name: (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one
• SMILES: CC(=O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.OC[C@@]1(O)OC[C@@H](O)[C@H](O)C1O.OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/4C6H12O6.C6H12O5/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3-4(9)5(10)6(11,2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7/h2*3-5,7-11H,1-2H2;2-11H,1H2;1,3-6,8-12H,2H2;4-7,9-11H,2H2,1H3/t3-,4+,5?,6-;3-,4-,5+,6?;2?,3-,4+,5?,6?;;/m111../s1
• InChIKey: FWTVCEYKXDHWBA-XAZNTDFVSA-N
• XLogP: -15.39
• TPSA: 547.35 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.78
LogP ≤ 5	-15.39
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one?

The IUPAC name of (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one (CID 163567885) is (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one.

What is the SMILES notation for (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one?

The canonical SMILES for (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one is CC(=O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)CO.OCC1OC(O)C(O)[C@@H](O)[C@@H]1O.OC[C@@]1(O)OC[C@@H](O)[C@H](O)C1O.OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one?

The InChIKey is FWTVCEYKXDHWBA-XAZNTDFVSA-N. The full InChI is InChI=1S/4C6H12O6.C6H12O5/c7-2-6(11)5(10)4(9)3(8)1-12-6;7-1-3-4(9)5(10)6(11,2-8)12-3;7-1-2-3(8)4(9)5(10)6(11)12-2;7-1-3(9)5(11)6(12)4(10)2-8;1-3(8)5(10)6(11)4(9)2-7/h2*3-5,7-11H,1-2H2;2-11H,1H2;1,3-6,8-12H,2H2;4-7,9-11H,2H2,1H3/t3-,4+,5?,6-;3-,4-,5+,6?;2?,3-,4+,5?,6?;;/m111../s1.

What are the key properties of (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one?

(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one has a molecular weight of 884.78 g/mol, XLogP of -15.39, 13 rotatable bonds, 24 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(4S,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2,3,4,5,6-pentahydroxyhexanal;3,4,5,6-tetrahydroxyhexan-2-one is sourced from PubChem (CID 163567885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).