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

C13H18O5 — CID 135062532

IUPAC(3aR,4aR,5R,8aR,8bR)-8a-methoxy-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@@]12OC
InChIInChI=1S/C13H18O5/c1-7-5-6-8(14)9-13(7,15-4)10-11(16-9)18-12(2,3)17-10/h5-6,8-11,14H,1H2,2-4H3/t8-,9-,10+,11-,13-/m1/s1
InChIKeyKKWQKTZKIQRHAZ-BZNQNGANSA-N
MW254.28 g/mol
LogP0.73
Rot. Bonds1

About (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (PubChem CID 135062532) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
PubChem CID135062532
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3aR,4aR,5R,8aR,8bR)-8a-methoxy-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@@]12OC
InChIInChI=1S/C13H18O5/c1-7-5-6-8(14)9-13(7,15-4)10-11(16-9)18-12(2,3)17-10/h5-6,8-11,14H,1H2,2-4H3/t8-,9-,10+,11-,13-/m1/s1
InChIKeyKKWQKTZKIQRHAZ-BZNQNGANSA-N
XLogP0.73
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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-methoxy-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-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (CID 135062532) is (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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-methoxy-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-methoxy-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@@]12OC.
What is the InChIKey of (3aR,4aR,5R,8aR,8bR)-8a-methoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The InChIKey is KKWQKTZKIQRHAZ-BZNQNGANSA-N. The full InChI is InChI=1S/C13H18O5/c1-7-5-6-8(14)9-13(7,15-4)10-11(16-9)18-12(2,3)17-10/h5-6,8-11,14H,1H2,2-4H3/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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-methoxy-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 254.28 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aR,5R,8aR,8bR)-8a-methoxy-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 135062532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).