(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol

C13H20O4 — CID 101057590

IUPAC(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol
SMILESC=C/C(C)=C/CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H20O4/c1-3-10(2)5-4-8-16-13-7-6-11(15)12(9-14)17-13/h3,5-7,11-15H,1,4,8-9H2,2H3/b10-5+/t11-,12+,13-/m0/s1
InChIKeyNYTUPXVTNZNOLT-ZFNYCVFOSA-N
MW240.30 g/mol
LogP1.16
Rot. Bonds6

About (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol

(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol (PubChem CID 101057590) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol
PubChem CID101057590
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol
SMILESC=C/C(C)=C/CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C13H20O4/c1-3-10(2)5-4-8-16-13-7-6-11(15)12(9-14)17-13/h3,5-7,11-15H,1,4,8-9H2,2H3/b10-5+/t11-,12+,13-/m0/s1
InChIKeyNYTUPXVTNZNOLT-ZFNYCVFOSA-N
XLogP1.16
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol (CID 101057590) is (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol is C=C/C(C)=C/CCO[C@@H]1C=C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is NYTUPXVTNZNOLT-ZFNYCVFOSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-10(2)5-4-8-16-13-7-6-11(15)12(9-14)17-13/h3,5-7,11-15H,1,4,8-9H2,2H3/b10-5+/t11-,12+,13-/m0/s1.
What are the key properties of (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol?
(2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 240.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(hydroxymethyl)-6-[(3E)-4-methylhexa-3,5-dienoxy]-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 101057590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).