(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol

C9H14O4 — CID 58510384

IUPAC(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESCC1(C)OC2C=COC[C@@H](O)[C@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-3-4-11-5-6(10)8(7)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeyCVCURTFBOYHLCO-OECOWPMFSA-N
MW186.21 g/mol
LogP0.41
Rot. Bonds

About (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol

(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (PubChem CID 58510384) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol.

Molecular Properties

Compound Name(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
PubChem CID58510384
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESCC1(C)OC2C=COC[C@@H](O)[C@H]2O1
InChIInChI=1S/C9H14O4/c1-9(2)12-7-3-4-11-5-6(10)8(7)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7?,8-/m1/s1
InChIKeyCVCURTFBOYHLCO-OECOWPMFSA-N
XLogP0.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The IUPAC name of (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (CID 58510384) is (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol.
What is the SMILES notation for (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The canonical SMILES for (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is CC1(C)OC2C=COC[C@@H](O)[C@H]2O1.
What is the InChIKey of (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The InChIKey is CVCURTFBOYHLCO-OECOWPMFSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-7-3-4-11-5-6(10)8(7)13-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7?,8-/m1/s1.
What are the key properties of (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
(8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol has a molecular weight of 186.21 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is sourced from PubChem (CID 58510384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).