(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol

C9H16O4 — CID 10535609

IUPAC(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@]1(O)C[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C9H16O4/c1-3-4-9(11)5-8(12-2)13-7(9)6-10/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+,9-/m1/s1
InChIKeySZTDPBBBIRTTTH-HRDYMLBCSA-N
MW188.22 g/mol
LogP0.05
Rot. Bonds4

About (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol

(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol (PubChem CID 10535609) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol
PubChem CID10535609
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol
SMILESC=CC[C@@]1(O)C[C@@H](OC)O[C@@H]1CO
InChIInChI=1S/C9H16O4/c1-3-4-9(11)5-8(12-2)13-7(9)6-10/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+,9-/m1/s1
InChIKeySZTDPBBBIRTTTH-HRDYMLBCSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol (CID 10535609) is (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol is C=CC[C@@]1(O)C[C@@H](OC)O[C@@H]1CO.
What is the InChIKey of (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol?
The InChIKey is SZTDPBBBIRTTTH-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-4-9(11)5-8(12-2)13-7(9)6-10/h3,7-8,10-11H,1,4-6H2,2H3/t7-,8+,9-/m1/s1.
What are the key properties of (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol?
(2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol has a molecular weight of 188.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2-(hydroxymethyl)-5-methoxy-3-prop-2-enyloxolan-3-ol is sourced from PubChem (CID 10535609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).