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

C14H20O5 — CID 135062731

IUPAC(3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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@@]12OCC
InChIInChI=1S/C14H20O5/c1-5-16-14-8(2)6-7-9(15)10(14)17-12-11(14)18-13(3,4)19-12/h6-7,9-12,15H,2,5H2,1,3-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyXHYNAEWUHFYDGC-YGEZULPYSA-N
MW268.31 g/mol
LogP1.12
Rot. Bonds2

About (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (PubChem CID 135062731) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
PubChem CID135062731
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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@@]12OCC
InChIInChI=1S/C14H20O5/c1-5-16-14-8(2)6-7-9(15)10(14)17-12-11(14)18-13(3,4)19-12/h6-7,9-12,15H,2,5H2,1,3-4H3/t9-,10-,11+,12-,14-/m1/s1
InChIKeyXHYNAEWUHFYDGC-YGEZULPYSA-N
XLogP1.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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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Related Compounds

(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
(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(2S,3R,4S,5R)-5-ethyl-4-methyloxolane-2,3,4-triol
CID 161098410
(3aR,4aR,5R,8aR,8bR)-2,2-dimethyl-8a-phenylmethoxy-4a,5,6,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 102281391
magnesium;(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one;(3aR,5R,6R,6aR)-5-ethyl-2,2,6-trimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;carbanide;bromide
CID 162208591
(3aR,5R,6S,6aR)-5,6-bis(hydroxymethyl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 58503396
2,2-dimethyl-5-phenylmethoxy-4a,5,6,7,8,8b-hexahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-7,8a-diol
CID 123148707
(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
CID 66742152
(3aR,5R,6R,6aR)-5-ethyl-6-ethynyl-2,2-dimethyl-6-prop-2-ynoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 121443549
(3aR,5R,6R)-6-(benzylamino)-5-ethyl-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 174151379
(1R,9R,10R,14R)-6-ethenyl-12,12-dimethyl-9-phenylmethoxy-11,13,15-trioxatetracyclo[7.6.0.02,7.010,14]pentadec-3-ene
CID 11025012
(1S,2R,6R,8S,9R,13R)-4,4,13-trimethyl-3,5,7-trioxatetracyclo[6.6.0.01,11.02,6]tetradec-11-en-9-ol
CID 101108557
(3aR,5R,6S,6aR)-5-ethyl-2,2,6-trimethyl-6-prop-1-ynyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 160577301

Frequently Asked Questions

What is the IUPAC name of (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol (CID 135062731) is (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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-ethoxy-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-ethoxy-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@@]12OCC.
What is the InChIKey of (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-2,2-dimethyl-8-methylidene-3a,4a,5,8b-tetrahydro-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol?
The InChIKey is XHYNAEWUHFYDGC-YGEZULPYSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-16-14-8(2)6-7-9(15)10(14)17-12-11(14)18-13(3,4)19-12/h6-7,9-12,15H,2,5H2,1,3-4H3/t9-,10-,11+,12-,14-/m1/s1.
What are the key properties of (3aR,4aR,5R,8aR,8bR)-8a-ethoxy-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-ethoxy-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 268.31 g/mol, XLogP of 1.12, 2 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-ethoxy-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 135062731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).