(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol

C11H18O4 — CID 101444272

IUPAC(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol
SMILESCC1(C)O[C@H]2C[C@@H]3CO[C@@H](O)[C@@H]3C[C@H]2O1
InChIInChI=1S/C11H18O4/c1-11(2)14-8-3-6-5-13-10(12)7(6)4-9(8)15-11/h6-10,12H,3-5H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyIUHOJLQSHSBFNB-HOTMZDKISA-N
MW214.26 g/mol
LogP0.88
Rot. Bonds

About (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol

(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol (PubChem CID 101444272) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol.

Molecular Properties

Compound Name(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol
PubChem CID101444272
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol
SMILESCC1(C)O[C@H]2C[C@@H]3CO[C@@H](O)[C@@H]3C[C@H]2O1
InChIInChI=1S/C11H18O4/c1-11(2)14-8-3-6-5-13-10(12)7(6)4-9(8)15-11/h6-10,12H,3-5H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1
InChIKeyIUHOJLQSHSBFNB-HOTMZDKISA-N
XLogP0.88
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol with MolForge

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Related Compounds

1a,2,2a,3,5,5a,6,6a-octahydrooxireno[2,3-f][2]benzofuran-3-ol
CID 163873377
(1R,5S)-3-oxabicyclo[3.1.0]hexan-2-ol
CID 130756816
4,4-dimethyl-3,5,9-trioxatricyclo[5.3.1.02,6]undecan-8-ol
CID 14226074
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
(3aR,4S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71166935
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
2,2-dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-4-ol
CID 14060648
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744
(1S,2S,5R)-6-methyl-3-oxabicyclo[3.2.0]heptan-2-ol
CID 100948278
(1R,3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-1-ol
CID 11083994

Frequently Asked Questions

What is the IUPAC name of (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol?
The IUPAC name of (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol (CID 101444272) is (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol.
What is the SMILES notation for (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol?
The canonical SMILES for (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol is CC1(C)O[C@H]2C[C@@H]3CO[C@@H](O)[C@@H]3C[C@H]2O1.
What is the InChIKey of (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol?
The InChIKey is IUHOJLQSHSBFNB-HOTMZDKISA-N. The full InChI is InChI=1S/C11H18O4/c1-11(2)14-8-3-6-5-13-10(12)7(6)4-9(8)15-11/h6-10,12H,3-5H2,1-2H3/t6-,7-,8+,9-,10-/m1/s1.
What are the key properties of (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol?
(3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol has a molecular weight of 214.26 g/mol, XLogP of 0.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aS,7R,7aR,8aR)-2,2-dimethyl-3a,4,4a,5,7,7a,8,8a-octahydro-[1,3]dioxolo[4,5-f][2]benzofuran-7-ol is sourced from PubChem (CID 101444272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).