2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

C23H34O7 — CID 10835997

IUPAC2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC=O)C[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C23H34O7/c1-17(27-15-18-6-8-19(26-5)9-7-18)14-20(28-16-25-4)10-11-21-22(12-13-24)30-23(2,3)29-21/h6-11,13,17,20-22H,12,14-16H2,1-5H3/b11-10+/t17-,20-,21+,22+/m1/s1
InChIKeyDCQWUBGNIGNIGI-IVPHTKSOSA-N
MW422.52 g/mol
LogP3.64
Rot. Bonds13

About 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde

2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (PubChem CID 10835997) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
PubChem CID10835997
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC=O)C[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C23H34O7/c1-17(27-15-18-6-8-19(26-5)9-7-18)14-20(28-16-25-4)10-11-21-22(12-13-24)30-23(2,3)29-21/h6-11,13,17,20-22H,12,14-16H2,1-5H3/b11-10+/t17-,20-,21+,22+/m1/s1
InChIKeyDCQWUBGNIGNIGI-IVPHTKSOSA-N
XLogP3.64
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105
2-[(4S,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 89024991
[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102351377
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 158623694
2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde;2-[(4S,5S)-5-[(Z,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;methane
CID 159486819
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 23624556
2-[(7S,9R)-9-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-6,10-dioxaspiro[4.5]decan-7-yl]acetaldehyde
CID 11774764
(3R,4S,5R,7S)-3,4-dihydroxy-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-one
CID 10924950
(3S)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde (CID 10835997) is 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is COCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CC=O)C[C@@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
The InChIKey is DCQWUBGNIGNIGI-IVPHTKSOSA-N. The full InChI is InChI=1S/C23H34O7/c1-17(27-15-18-6-8-19(26-5)9-7-18)14-20(28-16-25-4)10-11-21-22(12-13-24)30-23(2,3)29-21/h6-11,13,17,20-22H,12,14-16H2,1-5H3/b11-10+/t17-,20-,21+,22+/m1/s1.
What are the key properties of 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde?
2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde has a molecular weight of 422.52 g/mol, XLogP of 3.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde is sourced from PubChem (CID 10835997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).