(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid

C16H22O8 — CID 5321272

IUPAC(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid
SMILESC=C(CC/C=C(\C)C(=O)O)C1COC2O[C@@H](CO)C(O)C(=O)C21O
InChIInChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1
InChIKeyDLYSHNRKPFPELT-KPZGIQGDSA-N
MW342.34 g/mol
LogP-0.62
Rot. Bonds6

About (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid

(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid (PubChem CID 5321272) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid
PubChem CID5321272
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid
SMILESC=C(CC/C=C(\C)C(=O)O)C1COC2O[C@@H](CO)C(O)C(=O)C21O
InChIInChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1
InChIKeyDLYSHNRKPFPELT-KPZGIQGDSA-N
XLogP-0.62
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid?
The IUPAC name of (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid (CID 5321272) is (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid?
The canonical SMILES for (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid is C=C(CC/C=C(\C)C(=O)O)C1COC2O[C@@H](CO)C(O)C(=O)C21O.
What is the InChIKey of (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid?
The InChIKey is DLYSHNRKPFPELT-KPZGIQGDSA-N. The full InChI is InChI=1S/C16H22O8/c1-8(4-3-5-9(2)14(20)21)10-7-23-15-16(10,22)13(19)12(18)11(6-17)24-15/h5,10-12,15,17-18,22H,1,3-4,6-7H2,2H3,(H,20,21)/b9-5+/t10?,11-,12?,15?,16?/m0/s1.
What are the key properties of (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid?
(2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid has a molecular weight of 342.34 g/mol, XLogP of -0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(6S)-3a,5-dihydroxy-6-(hydroxymethyl)-4-oxo-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-3-yl]-2-methylhepta-2,6-dienoic acid is sourced from PubChem (CID 5321272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).