(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C12H20O4 — CID 53235926

IUPAC(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCO[C@@H]1C[C@H]2OCCC[C@H]2OC1OC
InChIInChI=1S/C12H20O4/c1-3-6-14-11-8-10-9(5-4-7-15-10)16-12(11)13-2/h3,9-12H,1,4-8H2,2H3/t9-,10-,11-,12?/m1/s1
InChIKeyZJWACPPSTGZHPD-KBIHSYGRSA-N
MW228.29 g/mol
LogP1.50
Rot. Bonds4

About (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 53235926) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID53235926
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CCO[C@@H]1C[C@H]2OCCC[C@H]2OC1OC
InChIInChI=1S/C12H20O4/c1-3-6-14-11-8-10-9(5-4-7-15-10)16-12(11)13-2/h3,9-12H,1,4-8H2,2H3/t9-,10-,11-,12?/m1/s1
InChIKeyZJWACPPSTGZHPD-KBIHSYGRSA-N
XLogP1.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
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 (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 53235926) is (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C=CCO[C@@H]1C[C@H]2OCCC[C@H]2OC1OC.
What is the InChIKey of (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is ZJWACPPSTGZHPD-KBIHSYGRSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-6-14-11-8-10-9(5-4-7-15-10)16-12(11)13-2/h3,9-12H,1,4-8H2,2H3/t9-,10-,11-,12?/m1/s1.
What are the key properties of (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 228.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,8aR)-2-methoxy-3-prop-2-enoxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 53235926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).