(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde

C7H8O5 — CID 89119376

IUPAC(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde
SMILESO=CC1C(=O)O[C@H]2COC(O)[C@@H]12
InChIInChI=1S/C7H8O5/c8-1-3-5-4(12-6(3)9)2-11-7(5)10/h1,3-5,7,10H,2H2/t3?,4-,5-,7?/m0/s1
InChIKeyHUCWILZDYPQVMC-BDSZFYSVSA-N
MW172.14 g/mol
LogP-1.31
Rot. Bonds1

About (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde

(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde (PubChem CID 89119376) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde
PubChem CID89119376
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde
SMILESO=CC1C(=O)O[C@H]2COC(O)[C@@H]12
InChIInChI=1S/C7H8O5/c8-1-3-5-4(12-6(3)9)2-11-7(5)10/h1,3-5,7,10H,2H2/t3?,4-,5-,7?/m0/s1
InChIKeyHUCWILZDYPQVMC-BDSZFYSVSA-N
XLogP-1.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde with MolForge

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Related Compounds

(1S,2R,3S)-3-hydroxy-2-[(2R)-3-oxooxiran-2-yl]cyclopentane-1-carbaldehyde
CID 57160158
3-hydroxy-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-2,4-dione
CID 22034553
(4aR,7R,7aR)-7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130926096
7-hydroxy-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 130151867
(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(2S,3S,4R,5R)-3,4,5-trihydroxyoxane-2-carbaldehyde
CID 165359373
6-hydroxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-2-one
CID 85416030
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085
(2R,4aS,7R,7aS)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 24858466
4,5-dihydroxyoxolan-3-one
CID 174900743
(3S,4R)-(313C)oxolane-2,3,4-triol
CID 90472722

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde?
The IUPAC name of (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde (CID 89119376) is (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde.
What is the SMILES notation for (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde?
The canonical SMILES for (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde is O=CC1C(=O)O[C@H]2COC(O)[C@@H]12.
What is the InChIKey of (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde?
The InChIKey is HUCWILZDYPQVMC-BDSZFYSVSA-N. The full InChI is InChI=1S/C7H8O5/c8-1-3-5-4(12-6(3)9)2-11-7(5)10/h1,3-5,7,10H,2H2/t3?,4-,5-,7?/m0/s1.
What are the key properties of (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde?
(3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde has a molecular weight of 172.14 g/mol, XLogP of -1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]furan-3-carbaldehyde is sourced from PubChem (CID 89119376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).