(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one

C9H12O4 — CID 11480859

IUPAC(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H](O)O[C@@H]2CC
InChIInChI=1S/C9H12O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7,9,11H,2-3H2,1H3/t5-,6+,7+,9-/m1/s1
InChIKeyBNDGDCBLQZUSCY-UTSKPXGSSA-N
MW184.19 g/mol
LogP0.21
Rot. Bonds1

About (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one

(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one (PubChem CID 11480859) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one
PubChem CID11480859
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]1[C@H](O)O[C@@H]2CC
InChIInChI=1S/C9H12O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7,9,11H,2-3H2,1H3/t5-,6+,7+,9-/m1/s1
InChIKeyBNDGDCBLQZUSCY-UTSKPXGSSA-N
XLogP0.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one with MolForge

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Related Compounds

(3aR,4S,5Z,7S,11S,11aS)-4,7,11-trihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
CID 25179931
(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
CID 139454821
(3R,4S,5R)-5-ethyloxolane-2,3,4-triol
CID 59169178
(3aS,5S,6aR,8S,9aR,9bS)-5-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162797488
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(3aR,4R,6aR)-3,6-dimethylidene-4-octyl-4,6a-dihydro-3aH-furo[3,4-b]furan-2-one
CID 122606318
(4R,5S)-4-(4-bromophenyl)-5-ethyl-3-methylideneoxolan-2-one
CID 46189054
(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 102090445
(2R,4R,5R,9S,11S,12S,13R)-2,4,11,12-tetrahydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 10470746
(1R,2S,3S,7R,9R,10S)-2-hydroxy-1,9-dimethyl-4-methylidene-6,12-dioxatetracyclo[8.4.0.03,7.011,13]tetradecane-5,14-dione
CID 16745538
(3aR,4R,6aS)-4-hydroxy-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 10534877
(6R)-6-ethyloxane-2,3,4,5-tetrol
CID 59974126

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one?
The IUPAC name of (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one (CID 11480859) is (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one.
What is the SMILES notation for (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one?
The canonical SMILES for (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one is C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)O[C@@H]2CC.
What is the InChIKey of (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one?
The InChIKey is BNDGDCBLQZUSCY-UTSKPXGSSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-5-7-6(9(11)12-5)4(2)8(10)13-7/h5-7,9,11H,2-3H2,1H3/t5-,6+,7+,9-/m1/s1.
What are the key properties of (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one?
(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one has a molecular weight of 184.19 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one is sourced from PubChem (CID 11480859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).