(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol

C13H22O5 — CID 101244428

IUPAC(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/CO)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C13H22O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-6,8-11,14-16H,4,7H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1
InChIKeyKPPQTXQSUHNEGW-QKIHEREWSA-N
MW258.31 g/mol
LogP0.19
Rot. Bonds3

About (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol

(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol (PubChem CID 101244428) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol.

Molecular Properties

Compound Name(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol
PubChem CID101244428
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol
SMILESCC[C@H]1O[C@@H]2O[C@H](/C=C/CO)[C@H](O)[C@]2(C)[C@@]1(C)O
InChIInChI=1S/C13H22O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-6,8-11,14-16H,4,7H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1
InChIKeyKPPQTXQSUHNEGW-QKIHEREWSA-N
XLogP0.19
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol with MolForge

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Related Compounds

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CID 101244429
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(1R,3R,4R,5R,6R,7R)-3-{7-Ethyl-2,8-dihydroxy-1,8-dimethyl-4,6-dioxabicyclo[3.3.0]oct-3-yl)prop-2-enyl acetate
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(3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol?
The IUPAC name of (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol (CID 101244428) is (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol.
What is the SMILES notation for (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol?
The canonical SMILES for (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol is CC[C@H]1O[C@@H]2O[C@H](/C=C/CO)[C@H](O)[C@]2(C)[C@@]1(C)O.
What is the InChIKey of (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol?
The InChIKey is KPPQTXQSUHNEGW-QKIHEREWSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-9-13(3,16)12(2)10(15)8(6-5-7-14)17-11(12)18-9/h5-6,8-11,14-16H,4,7H2,1-3H3/b6-5+/t8-,9-,10+,11+,12+,13+/m1/s1.
What are the key properties of (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol?
(2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol has a molecular weight of 258.31 g/mol, XLogP of 0.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,4R,5R,6aS)-2-ethyl-5-[(E)-3-hydroxyprop-1-enyl]-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-3,4-diol is sourced from PubChem (CID 101244428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).