(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol

C10H18O4 — CID 58214754

IUPAC(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
SMILESCCC1C[C@@H]2OC(C)(C)O[C@@H]2C(O)O1
InChIInChI=1S/C10H18O4/c1-4-6-5-7-8(9(11)12-6)14-10(2,3)13-7/h6-9,11H,4-5H2,1-3H3/t6?,7-,8-,9?/m0/s1
InChIKeyXDEGCHCTFOKJAX-QXNPHUFVSA-N
MW202.25 g/mol
LogP1.02
Rot. Bonds1

About (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol

(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol (PubChem CID 58214754) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol.

Molecular Properties

Compound Name(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
PubChem CID58214754
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
SMILESCCC1C[C@@H]2OC(C)(C)O[C@@H]2C(O)O1
InChIInChI=1S/C10H18O4/c1-4-6-5-7-8(9(11)12-6)14-10(2,3)13-7/h6-9,11H,4-5H2,1-3H3/t6?,7-,8-,9?/m0/s1
InChIKeyXDEGCHCTFOKJAX-QXNPHUFVSA-N
XLogP1.02
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The IUPAC name of (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol (CID 58214754) is (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol.
What is the SMILES notation for (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The canonical SMILES for (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol is CCC1C[C@@H]2OC(C)(C)O[C@@H]2C(O)O1.
What is the InChIKey of (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
The InChIKey is XDEGCHCTFOKJAX-QXNPHUFVSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-6-5-7-8(9(11)12-6)14-10(2,3)13-7/h6-9,11H,4-5H2,1-3H3/t6?,7-,8-,9?/m0/s1.
What are the key properties of (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol?
(3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol has a molecular weight of 202.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-6-ethyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol is sourced from PubChem (CID 58214754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).