(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol

C10H18O7 — CID 141007768

IUPAC(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol
SMILESCOCO[C@@H]1[C@@H](OCOC)COC(=CO)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-13-5-16-8-4-15-7(3-11)9(12)10(8)17-6-14-2/h3,8-12H,4-6H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyGCLXUXRMKSTJJJ-LPEHRKFASA-N
MW250.25 g/mol
LogP-0.24
Rot. Bonds6

About (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol

(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol (PubChem CID 141007768) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol.

Molecular Properties

Compound Name(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol
PubChem CID141007768
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol
SMILESCOCO[C@@H]1[C@@H](OCOC)COC(=CO)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-13-5-16-8-4-15-7(3-11)9(12)10(8)17-6-14-2/h3,8-12H,4-6H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyGCLXUXRMKSTJJJ-LPEHRKFASA-N
XLogP-0.24
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol?
The IUPAC name of (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol (CID 141007768) is (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol.
What is the SMILES notation for (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol?
The canonical SMILES for (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol is COCO[C@@H]1[C@@H](OCOC)COC(=CO)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol?
The InChIKey is GCLXUXRMKSTJJJ-LPEHRKFASA-N. The full InChI is InChI=1S/C10H18O7/c1-13-5-16-8-4-15-7(3-11)9(12)10(8)17-6-14-2/h3,8-12H,4-6H2,1-2H3/t8-,9-,10+/m0/s1.
What are the key properties of (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol?
(3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol has a molecular weight of 250.25 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-(hydroxymethylidene)-4,5-bis(methoxymethoxy)oxan-3-ol is sourced from PubChem (CID 141007768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).