methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate

C14H20O5 — CID 10038667

IUPACmethyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESC/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)OC
InChIInChI=1S/C14H20O5/c1-4-6-10(15)13-9(14(17)18-3)8-11(16)12(19-13)7-5-2/h4-8,10-13,15-16H,1-3H3/b6-4+,7-5+/t10-,11+,12+,13+/m0/s1
InChIKeySKBKRVIMEGMIQI-IVTRFUFUSA-N
MW268.31 g/mol
LogP0.73
Rot. Bonds4

About methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate

methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 10038667) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID10038667
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate
SMILESC/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)OC
InChIInChI=1S/C14H20O5/c1-4-6-10(15)13-9(14(17)18-3)8-11(16)12(19-13)7-5-2/h4-8,10-13,15-16H,1-3H3/b6-4+,7-5+/t10-,11+,12+,13+/m0/s1
InChIKeySKBKRVIMEGMIQI-IVTRFUFUSA-N
XLogP0.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate (CID 10038667) is methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate is C/C=C/[C@H](O)[C@@H]1O[C@H](/C=C/C)[C@H](O)C=C1C(=O)OC.
What is the InChIKey of methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is SKBKRVIMEGMIQI-IVTRFUFUSA-N. The full InChI is InChI=1S/C14H20O5/c1-4-6-10(15)13-9(14(17)18-3)8-11(16)12(19-13)7-5-2/h4-8,10-13,15-16H,1-3H3/b6-4+,7-5+/t10-,11+,12+,13+/m0/s1.
What are the key properties of methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate?
methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-3-hydroxy-6-[(E,1S)-1-hydroxybut-2-enyl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 10038667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).