(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

C10H14O4 — CID 130887761

IUPAC(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC=CC[C@H](O)[C@H]1C[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C10H14O4/c1-2-3-6(11)7-4-8-9(13-7)5-10(12)14-8/h2,6-9,11H,1,3-5H2/t6-,7+,8+,9+/m0/s1
InChIKeyKGKBLIAATHJGTO-JQCXWYLXSA-N
MW198.22 g/mol
LogP0.40
Rot. Bonds3

About (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one

(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (PubChem CID 130887761) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.

Molecular Properties

Compound Name(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
PubChem CID130887761
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
SMILESC=CC[C@H](O)[C@H]1C[C@H]2OC(=O)C[C@H]2O1
InChIInChI=1S/C10H14O4/c1-2-3-6(11)7-4-8-9(13-7)5-10(12)14-8/h2,6-9,11H,1,3-5H2/t6-,7+,8+,9+/m0/s1
InChIKeyKGKBLIAATHJGTO-JQCXWYLXSA-N
XLogP0.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The IUPAC name of (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one (CID 130887761) is (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one.
What is the SMILES notation for (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The canonical SMILES for (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is C=CC[C@H](O)[C@H]1C[C@H]2OC(=O)C[C@H]2O1.
What is the InChIKey of (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
The InChIKey is KGKBLIAATHJGTO-JQCXWYLXSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-3-6(11)7-4-8-9(13-7)5-10(12)14-8/h2,6-9,11H,1,3-5H2/t6-,7+,8+,9+/m0/s1.
What are the key properties of (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one?
(2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one has a molecular weight of 198.22 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-2-[(1S)-1-hydroxybut-3-enyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one is sourced from PubChem (CID 130887761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).