(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C9H16O4 — CID 10487850

IUPAC(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyCYQOLMJDVCSUOR-XDTPYFJJSA-N
MW188.22 g/mol
LogP0.63
Rot. Bonds1

About (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 10487850) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID10487850
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1
InChIKeyCYQOLMJDVCSUOR-XDTPYFJJSA-N
XLogP0.63
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 10487850) is (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is CC[C@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is CYQOLMJDVCSUOR-XDTPYFJJSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-6-7(8(10)11-5)13-9(2,3)12-6/h5-8,10H,4H2,1-3H3/t5-,6-,7-,8?/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 188.22 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 10487850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).