(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane

C21H30O2 — CID 15357967

IUPAC(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane
SMILESC/C=C/CC/C=C(\C)CC[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H30O2/c1-5-6-7-9-12-17(2)15-16-19-20(23-21(3,4)22-19)18-13-10-8-11-14-18/h5-6,8,10-14,19-20H,7,9,15-16H2,1-4H3/b6-5+,17-12+/t19-,20-/m0/s1
InChIKeyKUZUVSNXLHNZNR-RMDLCUPHSA-N
MW314.47 g/mol
LogP5.96
Rot. Bonds7

About (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane

(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane (PubChem CID 15357967) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane
PubChem CID15357967
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane
SMILESC/C=C/CC/C=C(\C)CC[C@@H]1OC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C21H30O2/c1-5-6-7-9-12-17(2)15-16-19-20(23-21(3,4)22-19)18-13-10-8-11-14-18/h5-6,8,10-14,19-20H,7,9,15-16H2,1-4H3/b6-5+,17-12+/t19-,20-/m0/s1
InChIKeyKUZUVSNXLHNZNR-RMDLCUPHSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane (CID 15357967) is (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane is C/C=C/CC/C=C(\C)CC[C@@H]1OC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane?
The InChIKey is KUZUVSNXLHNZNR-RMDLCUPHSA-N. The full InChI is InChI=1S/C21H30O2/c1-5-6-7-9-12-17(2)15-16-19-20(23-21(3,4)22-19)18-13-10-8-11-14-18/h5-6,8,10-14,19-20H,7,9,15-16H2,1-4H3/b6-5+,17-12+/t19-,20-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane?
(4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane has a molecular weight of 314.47 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-[(3E,7E)-3-methylnona-3,7-dienyl]-5-phenyl-1,3-dioxolane is sourced from PubChem (CID 15357967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).