(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one

C19H24O3 — CID 10542245

IUPAC(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](C2=CCCCC2)(c2ccccc2)O1
InChIInChI=1S/C19H24O3/c1-18(2,3)17-21-16(20)19(22-17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyUXDRPSYSDTWIKB-IEBWSBKVSA-N
MW300.40 g/mol
LogP4.33
Rot. Bonds2

About (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one (PubChem CID 10542245) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
PubChem CID10542245
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](C2=CCCCC2)(c2ccccc2)O1
InChIInChI=1S/C19H24O3/c1-18(2,3)17-21-16(20)19(22-17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3/t17-,19-/m1/s1
InChIKeyUXDRPSYSDTWIKB-IEBWSBKVSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one (CID 10542245) is (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@](C2=CCCCC2)(c2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is UXDRPSYSDTWIKB-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H24O3/c1-18(2,3)17-21-16(20)19(22-17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4,6-7,10-12,17H,5,8-9,13H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 300.40 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-(cyclohexen-1-yl)-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 10542245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).