(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol

C8H14O5 — CID 140973492

IUPAC(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol
SMILES[2H]C(C)C=C(O)[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-2-3-4(9)7-5(10)6(11)8(12)13-7/h3,5-12H,2H2,1H3/t5-,6+,7+,8?/m0/s1/i2D/t2?,5-,6+,7+,8?
InChIKeyXMDGCMZBBWGXOG-VLJCXDCASA-N
MW191.20 g/mol
LogP-0.72
Rot. Bonds2

About (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol

(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol (PubChem CID 140973492) has the molecular formula C8H14O5 and a molecular weight of 191.20 g/mol. Its IUPAC name is (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Name(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol
PubChem CID140973492
Molecular FormulaC8H14O5
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol
SMILES[2H]C(C)C=C(O)[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O5/c1-2-3-4(9)7-5(10)6(11)8(12)13-7/h3,5-12H,2H2,1H3/t5-,6+,7+,8?/m0/s1/i2D/t2?,5-,6+,7+,8?
InChIKeyXMDGCMZBBWGXOG-VLJCXDCASA-N
XLogP-0.72
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol?
The IUPAC name of (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol (CID 140973492) is (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol.
What is the SMILES notation for (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol?
The canonical SMILES for (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol is [2H]C(C)C=C(O)[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol?
The InChIKey is XMDGCMZBBWGXOG-VLJCXDCASA-N. The full InChI is InChI=1S/C8H14O5/c1-2-3-4(9)7-5(10)6(11)8(12)13-7/h3,5-12H,2H2,1H3/t5-,6+,7+,8?/m0/s1/i2D/t2?,5-,6+,7+,8?.
What are the key properties of (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol?
(3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol has a molecular weight of 191.20 g/mol, XLogP of -0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-(3-deuterio-1-hydroxybut-1-enyl)oxolane-2,3,4-triol is sourced from PubChem (CID 140973492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).