(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal

C14H24O7 — CID 11243634

IUPAC(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal
SMILESCOCCOCO[C@H]1[C@@H]([C@H](CC=O)OC)OC(=O)C1(C)C
InChIInChI=1S/C14H24O7/c1-14(2)12(20-9-19-8-7-17-3)11(21-13(14)16)10(18-4)5-6-15/h6,10-12H,5,7-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyBAGDEIWINYXNSX-TUAOUCFPSA-N
MW304.34 g/mol
LogP0.55
Rot. Bonds10

About (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal

(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal (PubChem CID 11243634) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal.

Molecular Properties

Compound Name(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal
PubChem CID11243634
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal
SMILESCOCCOCO[C@H]1[C@@H]([C@H](CC=O)OC)OC(=O)C1(C)C
InChIInChI=1S/C14H24O7/c1-14(2)12(20-9-19-8-7-17-3)11(21-13(14)16)10(18-4)5-6-15/h6,10-12H,5,7-9H2,1-4H3/t10-,11+,12-/m0/s1
InChIKeyBAGDEIWINYXNSX-TUAOUCFPSA-N
XLogP0.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.55
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 (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal?
The IUPAC name of (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal (CID 11243634) is (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal.
What is the SMILES notation for (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal?
The canonical SMILES for (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal is COCCOCO[C@H]1[C@@H]([C@H](CC=O)OC)OC(=O)C1(C)C.
What is the InChIKey of (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal?
The InChIKey is BAGDEIWINYXNSX-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H24O7/c1-14(2)12(20-9-19-8-7-17-3)11(21-13(14)16)10(18-4)5-6-15/h6,10-12H,5,7-9H2,1-4H3/t10-,11+,12-/m0/s1.
What are the key properties of (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal?
(3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal has a molecular weight of 304.34 g/mol, XLogP of 0.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-3-[(2R,3R)-3-(2-methoxyethoxymethoxy)-4,4-dimethyl-5-oxooxolan-2-yl]propanal is sourced from PubChem (CID 11243634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).