(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C18H26O5 — CID 92840667

IUPAC(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C18H26O5/c1-10-7-11(2)14(12(3)8-10)21-16-15-13(9-20-17(16)19-6)22-18(4,5)23-15/h7-8,13,15-17H,9H2,1-6H3/t13-,15-,16-,17+/m0/s1
InChIKeyGGLPLAULEGCCCC-QSPRXWTASA-N
MW322.40 g/mol
LogP2.88
Rot. Bonds3

About (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 92840667) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID92840667
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Oc1c(C)cc(C)cc1C
InChIInChI=1S/C18H26O5/c1-10-7-11(2)14(12(3)8-10)21-16-15-13(9-20-17(16)19-6)22-18(4,5)23-15/h7-8,13,15-17H,9H2,1-6H3/t13-,15-,16-,17+/m0/s1
InChIKeyGGLPLAULEGCCCC-QSPRXWTASA-N
XLogP2.88
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran 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 (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 92840667) is (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CO[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1Oc1c(C)cc(C)cc1C.
What is the InChIKey of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is GGLPLAULEGCCCC-QSPRXWTASA-N. The full InChI is InChI=1S/C18H26O5/c1-10-7-11(2)14(12(3)8-10)21-16-15-13(9-20-17(16)19-6)22-18(4,5)23-15/h7-8,13,15-17H,9H2,1-6H3/t13-,15-,16-,17+/m0/s1.
What are the key properties of (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 322.40 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 92840667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).