(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole

C11H16O2 — CID 10877723

IUPAC(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)O[C@H]2C/C=C\C=C/C[C@H]2O1
InChIInChI=1S/C11H16O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-6,9-10H,7-8H2,1-2H3/b5-3-,6-4-/t9-,10+
InChIKeyNLNZYQFBOWEOLO-LNYFIEMMSA-N
MW180.25 g/mol
LogP2.41
Rot. Bonds

About (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole

(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole (PubChem CID 10877723) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole
PubChem CID10877723
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole
SMILESCC1(C)O[C@H]2C/C=C\C=C/C[C@H]2O1
InChIInChI=1S/C11H16O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-6,9-10H,7-8H2,1-2H3/b5-3-,6-4-/t9-,10+
InChIKeyNLNZYQFBOWEOLO-LNYFIEMMSA-N
XLogP2.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole?
The IUPAC name of (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole (CID 10877723) is (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole.
What is the SMILES notation for (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole?
The canonical SMILES for (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole is CC1(C)O[C@H]2C/C=C\C=C/C[C@H]2O1.
What is the InChIKey of (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole?
The InChIKey is NLNZYQFBOWEOLO-LNYFIEMMSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)12-9-7-5-3-4-6-8-10(9)13-11/h3-6,9-10H,7-8H2,1-2H3/b5-3-,6-4-/t9-,10+.
What are the key properties of (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole?
(3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole has a molecular weight of 180.25 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5Z,7Z,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrocycloocta[d][1,3]dioxole is sourced from PubChem (CID 10877723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).