(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C12H22O7 — CID 44511269

IUPAC(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCOC[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C12H22O7/c1-12(2)18-9(5-13)11(19-12)10(17-8-15-4)6-16-7-14-3/h5,9-11H,6-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCPWDJHCLMBHVLW-GARJFASQSA-N
MW278.30 g/mol
LogP0.31
Rot. Bonds9

About (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 44511269) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID44511269
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOCOC[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C12H22O7/c1-12(2)18-9(5-13)11(19-12)10(17-8-15-4)6-16-7-14-3/h5,9-11H,6-8H2,1-4H3/t9-,10-,11+/m0/s1
InChIKeyCPWDJHCLMBHVLW-GARJFASQSA-N
XLogP0.31
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 44511269) is (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is COCOC[C@H](OCOC)[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is CPWDJHCLMBHVLW-GARJFASQSA-N. The full InChI is InChI=1S/C12H22O7/c1-12(2)18-9(5-13)11(19-12)10(17-8-15-4)6-16-7-14-3/h5,9-11H,6-8H2,1-4H3/t9-,10-,11+/m0/s1.
What are the key properties of (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 278.30 g/mol, XLogP of 0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(1S)-1,2-bis(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 44511269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).