2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol

C27H29NO — CID 66524567

IUPAC2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol
SMILESC=CC[C@@H]1CCC[C@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1O
InChIInChI=1S/C27H29NO/c1-2-12-23-17-11-19-25(21-13-5-3-6-14-21)28(23)27(22-15-7-4-8-16-22)24-18-9-10-20-26(24)29/h2-10,13-16,18,20,23,25,27,29H,1,11-12,17,19H2/t23-,25-,27?/m1/s1
InChIKeyHEZDBBHSYFRFGF-KZIPUZRUSA-N
MW383.54 g/mol
LogP6.65
Rot. Bonds6

About 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol

2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol (PubChem CID 66524567) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol
PubChem CID66524567
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol
SMILESC=CC[C@@H]1CCC[C@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1O
InChIInChI=1S/C27H29NO/c1-2-12-23-17-11-19-25(21-13-5-3-6-14-21)28(23)27(22-15-7-4-8-16-22)24-18-9-10-20-26(24)29/h2-10,13-16,18,20,23,25,27,29H,1,11-12,17,19H2/t23-,25-,27?/m1/s1
InChIKeyHEZDBBHSYFRFGF-KZIPUZRUSA-N
XLogP6.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol?
The IUPAC name of 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol (CID 66524567) is 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol?
The canonical SMILES for 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol is C=CC[C@@H]1CCC[C@H](c2ccccc2)N1C(c1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol?
The InChIKey is HEZDBBHSYFRFGF-KZIPUZRUSA-N. The full InChI is InChI=1S/C27H29NO/c1-2-12-23-17-11-19-25(21-13-5-3-6-14-21)28(23)27(22-15-7-4-8-16-22)24-18-9-10-20-26(24)29/h2-10,13-16,18,20,23,25,27,29H,1,11-12,17,19H2/t23-,25-,27?/m1/s1.
What are the key properties of 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol?
2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol has a molecular weight of 383.54 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-phenyl-[(2R,6S)-2-phenyl-6-prop-2-enylpiperidin-1-yl]methyl]phenol is sourced from PubChem (CID 66524567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).