(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine

C22H23NO2 — CID 15749477

IUPAC(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine
SMILESC1=Cc2ccccc2C2(OC[C@H]([C@@H]3CCCCN3)O2)c2ccccc21
InChIInChI=1S/C22H23NO2/c1-3-9-18-16(7-1)12-13-17-8-2-4-10-19(17)22(18)24-15-21(25-22)20-11-5-6-14-23-20/h1-4,7-10,12-13,20-21,23H,5-6,11,14-15H2/t20-,21+/m0/s1
InChIKeyVTMCNFHFOHBLOZ-LEWJYISDSA-N
MW333.43 g/mol
LogP3.93
Rot. Bonds1

About (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine

(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine (PubChem CID 15749477) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine.

Molecular Properties

Compound Name(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine
PubChem CID15749477
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine
SMILESC1=Cc2ccccc2C2(OC[C@H]([C@@H]3CCCCN3)O2)c2ccccc21
InChIInChI=1S/C22H23NO2/c1-3-9-18-16(7-1)12-13-17-8-2-4-10-19(17)22(18)24-15-21(25-22)20-11-5-6-14-23-20/h1-4,7-10,12-13,20-21,23H,5-6,11,14-15H2/t20-,21+/m0/s1
InChIKeyVTMCNFHFOHBLOZ-LEWJYISDSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine?
The IUPAC name of (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine (CID 15749477) is (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine.
What is the SMILES notation for (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine?
The canonical SMILES for (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine is C1=Cc2ccccc2C2(OC[C@H]([C@@H]3CCCCN3)O2)c2ccccc21.
What is the InChIKey of (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine?
The InChIKey is VTMCNFHFOHBLOZ-LEWJYISDSA-N. The full InChI is InChI=1S/C22H23NO2/c1-3-9-18-16(7-1)12-13-17-8-2-4-10-19(17)22(18)24-15-21(25-22)20-11-5-6-14-23-20/h1-4,7-10,12-13,20-21,23H,5-6,11,14-15H2/t20-,21+/m0/s1.
What are the key properties of (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine?
(2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine has a molecular weight of 333.43 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-yl]piperidine is sourced from PubChem (CID 15749477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).