(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

C11H18O2 — CID 59949980

IUPAC(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCC1=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-7-5-8(2)10-9(6-7)12-11(3,4)13-10/h5,8-10H,6H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyYUMAOIVAAWKYPT-BBBLOLIVSA-N
MW182.26 g/mol
LogP2.49
Rot. Bonds

About (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (PubChem CID 59949980) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
PubChem CID59949980
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCC1=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2C1
InChIInChI=1S/C11H18O2/c1-7-5-8(2)10-9(6-7)12-11(3,4)13-10/h5,8-10H,6H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyYUMAOIVAAWKYPT-BBBLOLIVSA-N
XLogP2.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole with MolForge

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Related Compounds

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(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-2,2-dimethyl-5-propyl-1,3-dioxolane
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1,4-Dioxaspiro[4.5]dec-7-ene, 7,9,9-trimethyl-
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CID 13023893
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CID 90239151
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CID 90239154
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CID 24859457
4-Allyl-2,2-dimethyl-5-(4-methyl-pent-3-enyl)-[1,3]dioxolane
CID 76004685
(2S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyloct-6-en-1-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (CID 59949980) is (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is CC1=C[C@@H](C)[C@@H]2OC(C)(C)O[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is YUMAOIVAAWKYPT-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-5-8(2)10-9(6-7)12-11(3,4)13-10/h5,8-10H,6H2,1-4H3/t8-,9-,10+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
(3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 182.26 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2,2,4,6-tetramethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 59949980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).