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

C9H14O4 — CID 130848340

IUPAC(3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESCC1(C)O[C@@H]2[C@H](O)COC=C[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-GJMOJQLCSA-N
MW186.21 g/mol
LogP0.41
Rot. Bonds

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

(3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (PubChem CID 130848340) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol.

Molecular Properties

Compound Name(3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
PubChem CID130848340
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol
SMILESCC1(C)O[C@@H]2[C@H](O)COC=C[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-GJMOJQLCSA-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

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Frequently Asked Questions

What is the IUPAC name of (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The IUPAC name of (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol (CID 130848340) is (3aS,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 (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The canonical SMILES for (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is CC1(C)O[C@@H]2[C@H](O)COC=C[C@@H]2O1.
What is the InChIKey of (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
The InChIKey is CVCURTFBOYHLCO-GJMOJQLCSA-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 (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol?
(3aS,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 (3aS,8R,8aR)-2,2-dimethyl-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-ol is sourced from PubChem (CID 130848340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).