2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid

C11H16O6 — CID 70380370

IUPAC2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C11H16O6/c1-2-3-6(10(13)14)11(15)5-17-8-7(12)4-16-9(8)11/h2,6-9,12,15H,1,3-5H2,(H,13,14)/t6?,7-,8-,9+,11+/m1/s1
InChIKeyZIXVVWSJVASKBB-QYSWMWEHSA-N
MW244.24 g/mol
LogP-0.85
Rot. Bonds4

About 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid

2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid (PubChem CID 70380370) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
PubChem CID70380370
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
SMILESC=CCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C11H16O6/c1-2-3-6(10(13)14)11(15)5-17-8-7(12)4-16-9(8)11/h2,6-9,12,15H,1,3-5H2,(H,13,14)/t6?,7-,8-,9+,11+/m1/s1
InChIKeyZIXVVWSJVASKBB-QYSWMWEHSA-N
XLogP-0.85
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid?
The IUPAC name of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid (CID 70380370) is 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid.
What is the SMILES notation for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid?
The canonical SMILES for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid is C=CCC(C(=O)O)[C@@]1(O)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid?
The InChIKey is ZIXVVWSJVASKBB-QYSWMWEHSA-N. The full InChI is InChI=1S/C11H16O6/c1-2-3-6(10(13)14)11(15)5-17-8-7(12)4-16-9(8)11/h2,6-9,12,15H,1,3-5H2,(H,13,14)/t6?,7-,8-,9+,11+/m1/s1.
What are the key properties of 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid?
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid has a molecular weight of 244.24 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid is sourced from PubChem (CID 70380370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).