(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione

C9H10O4 — CID 10583566

IUPAC(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m1/s1
InChIKeyBHRJNZZWSGMQLJ-VQVTYTSYSA-N
MW182.17 g/mol
LogP0.42
Rot. Bonds1

About (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione

(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione (PubChem CID 10583566) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione.

Molecular Properties

Compound Name(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
PubChem CID10583566
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CC
InChIInChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m1/s1
InChIKeyBHRJNZZWSGMQLJ-VQVTYTSYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The IUPAC name of (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione (CID 10583566) is (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione.
What is the SMILES notation for (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The canonical SMILES for (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione is C=C1C(=O)O[C@@H]2[C@H]1C(=O)O[C@@H]2CC.
What is the InChIKey of (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
The InChIKey is BHRJNZZWSGMQLJ-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H10O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7H,2-3H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione?
(3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione has a molecular weight of 182.17 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-6-ethyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione is sourced from PubChem (CID 10583566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).