(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran

C13H22O6 — CID 89489558

IUPAC(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
SMILESC=C1C(OCC)O[C@@H]2C1O[C@H](OC)[C@@H](OC)C2OC
InChIInChI=1S/C13H22O6/c1-6-17-12-7(2)8-10(19-12)9(14-3)11(15-4)13(16-5)18-8/h8-13H,2,6H2,1,3-5H3/t8?,9?,10-,11+,12?,13+/m1/s1
InChIKeyGGHRDOBMVKBBEJ-YZZYPOAGSA-N
MW274.31 g/mol
LogP0.71
Rot. Bonds5

About (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran

(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran (PubChem CID 89489558) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran.

Molecular Properties

Compound Name(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
PubChem CID89489558
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran
SMILESC=C1C(OCC)O[C@@H]2C1O[C@H](OC)[C@@H](OC)C2OC
InChIInChI=1S/C13H22O6/c1-6-17-12-7(2)8-10(19-12)9(14-3)11(15-4)13(16-5)18-8/h8-13H,2,6H2,1,3-5H3/t8?,9?,10-,11+,12?,13+/m1/s1
InChIKeyGGHRDOBMVKBBEJ-YZZYPOAGSA-N
XLogP0.71
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran?
The IUPAC name of (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran (CID 89489558) is (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran.
What is the SMILES notation for (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran?
The canonical SMILES for (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran is C=C1C(OCC)O[C@@H]2C1O[C@H](OC)[C@@H](OC)C2OC.
What is the InChIKey of (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran?
The InChIKey is GGHRDOBMVKBBEJ-YZZYPOAGSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-17-12-7(2)8-10(19-12)9(14-3)11(15-4)13(16-5)18-8/h8-13H,2,6H2,1,3-5H3/t8?,9?,10-,11+,12?,13+/m1/s1.
What are the key properties of (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran?
(5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran has a molecular weight of 274.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7aR)-2-ethoxy-5,6,7-trimethoxy-3-methylidene-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyran is sourced from PubChem (CID 89489558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).