(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

C12H20O5 — CID 10824184

IUPAC(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCOCOC(C)[C@@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-8(15-7-14-4)12(13)6-5-9-10(12)17-11(2,3)16-9/h5-6,8-10,13H,7H2,1-4H3/t8?,9-,10-,12-/m0/s1
InChIKeyVVFBYORVLRQXPI-BCBKFXIMSA-N
MW244.29 g/mol
LogP0.82
Rot. Bonds4

About (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol

(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (PubChem CID 10824184) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
PubChem CID10824184
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
SMILESCOCOC(C)[C@@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-8(15-7-14-4)12(13)6-5-9-10(12)17-11(2,3)16-9/h5-6,8-10,13H,7H2,1-4H3/t8?,9-,10-,12-/m0/s1
InChIKeyVVFBYORVLRQXPI-BCBKFXIMSA-N
XLogP0.82
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The IUPAC name of (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol (CID 10824184) is (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The canonical SMILES for (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is COCOC(C)[C@@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
The InChIKey is VVFBYORVLRQXPI-BCBKFXIMSA-N. The full InChI is InChI=1S/C12H20O5/c1-8(15-7-14-4)12(13)6-5-9-10(12)17-11(2,3)16-9/h5-6,8-10,13H,7H2,1-4H3/t8?,9-,10-,12-/m0/s1.
What are the key properties of (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol?
(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol has a molecular weight of 244.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol is sourced from PubChem (CID 10824184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).