(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole

C12H20O2 — CID 135294719

IUPAC(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole
SMILESCC1(C)OC2CC/C=C\CC[C@]2(C)O1
InChIInChI=1S/C12H20O2/c1-11(2)13-10-8-6-4-5-7-9-12(10,3)14-11/h4-5,10H,6-9H2,1-3H3/b5-4-/t10?,12-/m0/s1
InChIKeyZCJBFXNPBSBCSU-VNSPQMOJSA-N
MW196.29 g/mol
LogP3.03
Rot. Bonds

About (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole

(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole (PubChem CID 135294719) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole
PubChem CID135294719
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole
SMILESCC1(C)OC2CC/C=C\CC[C@]2(C)O1
InChIInChI=1S/C12H20O2/c1-11(2)13-10-8-6-4-5-7-9-12(10,3)14-11/h4-5,10H,6-9H2,1-3H3/b5-4-/t10?,12-/m0/s1
InChIKeyZCJBFXNPBSBCSU-VNSPQMOJSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole?
The IUPAC name of (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole (CID 135294719) is (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole?
The canonical SMILES for (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole is CC1(C)OC2CC/C=C\CC[C@]2(C)O1.
What is the InChIKey of (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole?
The InChIKey is ZCJBFXNPBSBCSU-VNSPQMOJSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2)13-10-8-6-4-5-7-9-12(10,3)14-11/h4-5,10H,6-9H2,1-3H3/b5-4-/t10?,12-/m0/s1.
What are the key properties of (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole?
(3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole has a molecular weight of 196.29 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E)-2,2,3a-trimethyl-5,8,9,9a-tetrahydro-4H-cycloocta[d][1,3]dioxole is sourced from PubChem (CID 135294719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).