(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane

C23H36O4 — CID 10619567

IUPAC(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
SMILESCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-12-21-22(27-23(2,3)26-21)18-25-17-19-13-15-20(24-4)16-14-19/h11-16,21-22H,5-10,17-18H2,1-4H3/b12-11-/t21-,22-/m0/s1
InChIKeyPDFJOLIGLNMFGE-POJYLLKHSA-N
MW376.54 g/mol
LogP5.65
Rot. Bonds12

About (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane

(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane (PubChem CID 10619567) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
PubChem CID10619567
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
SMILESCCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1COCc1ccc(OC)cc1
InChIInChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-12-21-22(27-23(2,3)26-21)18-25-17-19-13-15-20(24-4)16-14-19/h11-16,21-22H,5-10,17-18H2,1-4H3/b12-11-/t21-,22-/m0/s1
InChIKeyPDFJOLIGLNMFGE-POJYLLKHSA-N
XLogP5.65
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(E,2R)-7-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]hept-6-en-2-ol
CID 101401637
[(4S,5S)-5-[(Z)-heptadec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 177473200
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 11003716
1-methoxy-4-(octoxymethyl)benzene
CID 11288168
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tetradec-1-enyl]-1,3-dioxolan-4-yl]-2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethanol
CID 25138429
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-[(Z)-tetradec-1-enyl]-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71574061
1-[(E)-dec-3-enyl]-4-methoxybenzene
CID 11299600
(4S,5S)-4-[(E)-pentadec-1-enyl]-5-(phenylmethoxymethyl)-1,3-oxazolidin-2-one
CID 10982596
1-[(E)-dec-4-enyl]-4-methoxybenzene
CID 11288075

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane (CID 10619567) is (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane is CCCCCCC/C=C\[C@@H]1OC(C)(C)O[C@H]1COCc1ccc(OC)cc1.
What is the InChIKey of (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
The InChIKey is PDFJOLIGLNMFGE-POJYLLKHSA-N. The full InChI is InChI=1S/C23H36O4/c1-5-6-7-8-9-10-11-12-21-22(27-23(2,3)26-21)18-25-17-19-13-15-20(24-4)16-14-19/h11-16,21-22H,5-10,17-18H2,1-4H3/b12-11-/t21-,22-/m0/s1.
What are the key properties of (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane?
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane has a molecular weight of 376.54 g/mol, XLogP of 5.65, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane is sourced from PubChem (CID 10619567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).