(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde

C25H38O3S — CID 24827974

IUPAC(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCC/C=C/CC(Sc1ccc(C)cc1)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C25H38O3S/c1-5-6-7-8-9-10-11-12-13-14-23(29-21-17-15-20(2)16-18-21)24-22(19-26)27-25(3,4)28-24/h12-13,15-19,22-24H,5-11,14H2,1-4H3/b13-12+/t22-,23?,24+/m1/s1
InChIKeyHSQSFGWPAIJFMF-BPPDIQLLSA-N
MW418.64 g/mol
LogP6.87
Rot. Bonds13

About (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde

(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde (PubChem CID 24827974) has the molecular formula C25H38O3S and a molecular weight of 418.64 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde
PubChem CID24827974
Molecular FormulaC25H38O3S
Molecular Weight418.64 g/mol
Exact Mass418.25
IUPAC Name(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde
SMILESCCCCCCCC/C=C/CC(Sc1ccc(C)cc1)[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C25H38O3S/c1-5-6-7-8-9-10-11-12-13-14-23(29-21-17-15-20(2)16-18-21)24-22(19-26)27-25(3,4)28-24/h12-13,15-19,22-24H,5-11,14H2,1-4H3/b13-12+/t22-,23?,24+/m1/s1
InChIKeyHSQSFGWPAIJFMF-BPPDIQLLSA-N
XLogP6.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde (CID 24827974) is (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde is CCCCCCCC/C=C/CC(Sc1ccc(C)cc1)[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde?
The InChIKey is HSQSFGWPAIJFMF-BPPDIQLLSA-N. The full InChI is InChI=1S/C25H38O3S/c1-5-6-7-8-9-10-11-12-13-14-23(29-21-17-15-20(2)16-18-21)24-22(19-26)27-25(3,4)28-24/h12-13,15-19,22-24H,5-11,14H2,1-4H3/b13-12+/t22-,23?,24+/m1/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde?
(4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde has a molecular weight of 418.64 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-5-[(E)-1-(4-methylphenyl)sulfanyldodec-3-enyl]-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 24827974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).