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

C9H16O5 — CID 11217954

IUPAC(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1OC[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O5/c1-9(2)13-6-5(10)4-12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6+,7+,8+/m0/s1
InChIKeyYJRSYLLAIOOPEJ-LXGUWJNJSA-N
MW204.22 g/mol
LogP-0.13
Rot. Bonds1

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

(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 11217954) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID11217954
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@@H]1OC[C@H](O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C9H16O5/c1-9(2)13-6-5(10)4-12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6+,7+,8+/m0/s1
InChIKeyYJRSYLLAIOOPEJ-LXGUWJNJSA-N
XLogP-0.13
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 11217954) is (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is CO[C@@H]1OC[C@H](O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is YJRSYLLAIOOPEJ-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H16O5/c1-9(2)13-6-5(10)4-12-8(11-3)7(6)14-9/h5-8,10H,4H2,1-3H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 204.22 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 11217954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).