(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

C14H24O5 — CID 11780662

IUPAC(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C14H24O5/c1-5-6-7-8-11-13(19-14(2,3)18-11)12(9-15)17-10-16-4/h6-7,9,11-13H,5,8,10H2,1-4H3/b7-6-/t11-,12+,13-/m0/s1
InChIKeyHQIRJBBZXPGNKI-UBGOKHFCSA-N
MW272.34 g/mol
LogP2.05
Rot. Bonds8

About (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde

(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (PubChem CID 11780662) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
PubChem CID11780662
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC
InChIInChI=1S/C14H24O5/c1-5-6-7-8-11-13(19-14(2,3)18-11)12(9-15)17-10-16-4/h6-7,9,11-13H,5,8,10H2,1-4H3/b7-6-/t11-,12+,13-/m0/s1
InChIKeyHQIRJBBZXPGNKI-UBGOKHFCSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-[(Z,1S)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10443763
(4S,5S)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 10922676
(4R,5R)-5-[(Z,1S)-1-[tert-butyl(dimethyl)silyl]oxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10969943
methyl (Z)-7-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-5-enoate
CID 11108411
(4S,5R)-5-[(Z,1R)-1-hydroxyhex-3-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 11746380
methyl (Z)-6-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 71519280
(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 176680497
(4R,5S)-5-[(E)-dec-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 178179083
(2R,3R,4S,5R)-4-hydroxy-3-(methoxymethoxy)-5-[(E)-prop-1-enyl]oxolane-2-carbaldehyde
CID 11042147
(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolane-4-carbaldehyde
CID 11052598
2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]acetaldehyde
CID 11086315
(2S)-2-[(4S,5R)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 11139361

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The IUPAC name of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde (CID 11780662) is (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde.
What is the SMILES notation for (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The canonical SMILES for (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](C=O)OCOC.
What is the InChIKey of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
The InChIKey is HQIRJBBZXPGNKI-UBGOKHFCSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-6-7-8-11-13(19-14(2,3)18-11)12(9-15)17-10-16-4/h6-7,9,11-13H,5,8,10H2,1-4H3/b7-6-/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde?
(2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde has a molecular weight of 272.34 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde is sourced from PubChem (CID 11780662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).