3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide

C25H35NO3 — CID 167276839

IUPAC3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide
SMILESNC(=O)CCc1ccc(C2CCCC3(CC4CC5CC(C4)CC(C5)OO3)C2)cc1
InChIInChI=1S/C25H35NO3/c26-24(27)8-5-17-3-6-21(7-4-17)22-2-1-9-25(16-22)15-20-11-18-10-19(12-20)14-23(13-18)28-29-25/h3-4,6-7,18-20,22-23H,1-2,5,8-16H2,(H2,26,27)
InChIKeyZPOKXXNHGQCBCV-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.05
Rot. Bonds4

About 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide

3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide (PubChem CID 167276839) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide.

Molecular Properties

Compound Name3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide
PubChem CID167276839
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide
SMILESNC(=O)CCc1ccc(C2CCCC3(CC4CC5CC(C4)CC(C5)OO3)C2)cc1
InChIInChI=1S/C25H35NO3/c26-24(27)8-5-17-3-6-21(7-4-17)22-2-1-9-25(16-22)15-20-11-18-10-19(12-20)14-23(13-18)28-29-25/h3-4,6-7,18-20,22-23H,1-2,5,8-16H2,(H2,26,27)
InChIKeyZPOKXXNHGQCBCV-UHFFFAOYSA-N
XLogP5.05
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide?
The IUPAC name of 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide (CID 167276839) is 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide.
What is the SMILES notation for 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide?
The canonical SMILES for 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide is NC(=O)CCc1ccc(C2CCCC3(CC4CC5CC(C4)CC(C5)OO3)C2)cc1.
What is the InChIKey of 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide?
The InChIKey is ZPOKXXNHGQCBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c26-24(27)8-5-17-3-6-21(7-4-17)22-2-1-9-25(16-22)15-20-11-18-10-19(12-20)14-23(13-18)28-29-25/h3-4,6-7,18-20,22-23H,1-2,5,8-16H2,(H2,26,27).
What are the key properties of 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide?
3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide has a molecular weight of 397.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1'R,6S)-spiro[4,5-dioxatricyclo[6.3.1.13,10]tridecane-6,3'-cyclohexane]-1'-yl]phenyl]propanamide is sourced from PubChem (CID 167276839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).