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

C12H16O4 — CID 135062285

IUPAC(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[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@H]12
InChIInChI=1S/C12H16O4/c1-6-4-5-7(13)9-8(6)10-11(14-9)16-12(2,3)15-10/h4-5,7-11,13H,1H2,2-3H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyKKMUDVRRMUSOBE-ISUQUUIWSA-N
MW224.26 g/mol
LogP0.97
Rot. Bonds

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

(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (PubChem CID 135062285) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol.

Molecular Properties

Compound Name(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
PubChem CID135062285
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[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@H]12
InChIInChI=1S/C12H16O4/c1-6-4-5-7(13)9-8(6)10-11(14-9)16-12(2,3)15-10/h4-5,7-11,13H,1H2,2-3H3/t7-,8-,9-,10-,11-/m1/s1
InChIKeyKKMUDVRRMUSOBE-ISUQUUIWSA-N
XLogP0.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[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,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The IUPAC name of (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (CID 135062285) is (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol.
What is the SMILES notation for (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The canonical SMILES for (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[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@H]12.
What is the InChIKey of (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The InChIKey is KKMUDVRRMUSOBE-ISUQUUIWSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-4-5-7(13)9-8(6)10-11(14-9)16-12(2,3)15-10/h4-5,7-11,13H,1H2,2-3H3/t7-,8-,9-,10-,11-/m1/s1.
What are the key properties of (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
(3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol has a molecular weight of 224.26 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,5R,8aR,8bR)-2,2-dimethyl-8-methylidene-4a,5,8a,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol is sourced from PubChem (CID 135062285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).