(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C15H20O5 — CID 10085046

IUPAC(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOc1ccc(COC[C@@H]2OC(C)(C)O[C@H]2C=O)cc1
InChIInChI=1S/C15H20O5/c1-15(2)19-13(8-16)14(20-15)10-18-9-11-4-6-12(17-3)7-5-11/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyZYEPRNNGUCKKMQ-KBPBESRZSA-N
MW280.32 g/mol
LogP1.93
Rot. Bonds6

About (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 10085046) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID10085046
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCOc1ccc(COC[C@@H]2OC(C)(C)O[C@H]2C=O)cc1
InChIInChI=1S/C15H20O5/c1-15(2)19-13(8-16)14(20-15)10-18-9-11-4-6-12(17-3)7-5-11/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyZYEPRNNGUCKKMQ-KBPBESRZSA-N
XLogP1.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(3aS,4S,6S,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 10638506
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(3R,4S,5R)-3-ethenyl-4-hydroxy-5-[(4-methoxyphenyl)methoxymethyl]-3-methyloxolan-2-one
CID 134352834
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aR,4R,6R,6aR)-6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-2'-sulfanylidenespiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-4'-one
CID 101145891
cis-(1S,2R)-2-[(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carbaldehyde
CID 102072898
2-[[(3aS,4R,6R,7R,7aS)-7-[(4-methoxyphenyl)methoxy]-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]ethyl-trimethylsilane
CID 25223673
2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 87267459
(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 10085046) is (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is COc1ccc(COC[C@@H]2OC(C)(C)O[C@H]2C=O)cc1.
What is the InChIKey of (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is ZYEPRNNGUCKKMQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H20O5/c1-15(2)19-13(8-16)14(20-15)10-18-9-11-4-6-12(17-3)7-5-11/h4-8,13-14H,9-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 280.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 10085046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).