(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid

C11H14O6 — CID 126513613

IUPAC(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid
SMILESC[C@@H]1OC(O)C2=C[C@@H](O)[C@@H](/C=C\C(=O)O)O[C@@H]21
InChIInChI=1S/C11H14O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10-12,15H,1H3,(H,13,14)/b3-2-/t5-,7+,8+,10+,11?/m0/s1
InChIKeyCRSCBWOMCQGZKW-PUIAFAFWSA-N
MW242.23 g/mol
LogP-0.58
Rot. Bonds2

About (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid

(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid (PubChem CID 126513613) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid
PubChem CID126513613
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid
SMILESC[C@@H]1OC(O)C2=C[C@@H](O)[C@@H](/C=C\C(=O)O)O[C@@H]21
InChIInChI=1S/C11H14O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10-12,15H,1H3,(H,13,14)/b3-2-/t5-,7+,8+,10+,11?/m0/s1
InChIKeyCRSCBWOMCQGZKW-PUIAFAFWSA-N
XLogP-0.58
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid (CID 126513613) is (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid is C[C@@H]1OC(O)C2=C[C@@H](O)[C@@H](/C=C\C(=O)O)O[C@@H]21.
What is the InChIKey of (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid?
The InChIKey is CRSCBWOMCQGZKW-PUIAFAFWSA-N. The full InChI is InChI=1S/C11H14O6/c1-5-10-6(11(15)16-5)4-7(12)8(17-10)2-3-9(13)14/h2-5,7-8,10-12,15H,1H3,(H,13,14)/b3-2-/t5-,7+,8+,10+,11?/m0/s1.
What are the key properties of (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid?
(Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2R,3R,7S,7aS)-3,5-dihydroxy-7-methyl-3,5,7,7a-tetrahydro-2H-furo[3,4-b]pyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 126513613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).