(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

C13H22O6 — CID 134878479

IUPAC(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCO[C@@H]1[C@@H](OC)[C@H]2OC(C)(OC)O[C@@H]2O[C@H]1C
InChIInChI=1S/C13H22O6/c1-6-7-16-9-8(2)17-12-11(10(9)14-4)18-13(3,15-5)19-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13?/m0/s1
InChIKeyMVJRRJISVBFVFD-NWIIFVHXSA-N
MW274.31 g/mol
LogP1.05
Rot. Bonds5

About (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran

(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (PubChem CID 134878479) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.

Molecular Properties

Compound Name(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
PubChem CID134878479
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
SMILESC=CCO[C@@H]1[C@@H](OC)[C@H]2OC(C)(OC)O[C@@H]2O[C@H]1C
InChIInChI=1S/C13H22O6/c1-6-7-16-9-8(2)17-12-11(10(9)14-4)18-13(3,15-5)19-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13?/m0/s1
InChIKeyMVJRRJISVBFVFD-NWIIFVHXSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The IUPAC name of (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran (CID 134878479) is (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran.
What is the SMILES notation for (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The canonical SMILES for (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is C=CCO[C@@H]1[C@@H](OC)[C@H]2OC(C)(OC)O[C@@H]2O[C@H]1C.
What is the InChIKey of (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
The InChIKey is MVJRRJISVBFVFD-NWIIFVHXSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-7-16-9-8(2)17-12-11(10(9)14-4)18-13(3,15-5)19-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-,13?/m0/s1.
What are the key properties of (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran?
(3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran has a molecular weight of 274.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,7R,7aR)-2,7-dimethoxy-2,5-dimethyl-6-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran is sourced from PubChem (CID 134878479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).