(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol

C14H20O6 — CID 135062733

IUPAC(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
SMILESC=C1C=C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]12OCOC
InChIInChI=1S/C14H20O6/c1-8-5-6-9(15)10-14(8,17-7-16-4)11-12(18-10)20-13(2,3)19-11/h5-6,9-12,15H,1,7H2,2-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyNAJFPOSJDSRGKB-YGEZULPYSA-N
MW284.31 g/mol
LogP0.71
Rot. Bonds3

About (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol

(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (PubChem CID 135062733) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol.

Molecular Properties

Compound Name(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
PubChem CID135062733
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
SMILESC=C1C=C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]12OCOC
InChIInChI=1S/C14H20O6/c1-8-5-6-9(15)10-14(8,17-7-16-4)11-12(18-10)20-13(2,3)19-11/h5-6,9-12,15H,1,7H2,2-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyNAJFPOSJDSRGKB-YGEZULPYSA-N
XLogP0.71
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The IUPAC name of (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (CID 135062733) is (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol.
What is the SMILES notation for (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The canonical SMILES for (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol is C=C1C=C[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]12OCOC.
What is the InChIKey of (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The InChIKey is NAJFPOSJDSRGKB-YGEZULPYSA-N. The full InChI is InChI=1S/C14H20O6/c1-8-5-6-9(15)10-14(8,17-7-16-4)11-12(18-10)20-13(2,3)19-11/h5-6,9-12,15H,1,7H2,2-4H3/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
(3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol has a molecular weight of 284.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5R,8aR,8bR)-8a-(methoxymethoxy)-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol is sourced from PubChem (CID 135062733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).