[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol

C23H33NO4 — CID 16758487

IUPAC[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESC=CC[C@@H]1C=C[C@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](CO)O1
InChIInChI=1S/C23H33NO4/c1-5-9-20-12-13-21(22(15-25)27-20)28-24-14-18(4)23(17(2)3)26-16-19-10-7-6-8-11-19/h5-8,10-14,17-18,20-23,25H,1,9,15-16H2,2-4H3/b24-14-/t18-,20-,21+,22+,23-/m1/s1
InChIKeyAJOILXIULYOGMB-JUPWYWIBSA-N
MW387.52 g/mol
LogP4.13
Rot. Bonds11

About [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol

[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol (PubChem CID 16758487) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
PubChem CID16758487
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol
SMILESC=CC[C@@H]1C=C[C@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](CO)O1
InChIInChI=1S/C23H33NO4/c1-5-9-20-12-13-21(22(15-25)27-20)28-24-14-18(4)23(17(2)3)26-16-19-10-7-6-8-11-19/h5-8,10-14,17-18,20-23,25H,1,9,15-16H2,2-4H3/b24-14-/t18-,20-,21+,22+,23-/m1/s1
InChIKeyAJOILXIULYOGMB-JUPWYWIBSA-N
XLogP4.13
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The IUPAC name of [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol (CID 16758487) is [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol.
What is the SMILES notation for [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The canonical SMILES for [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol is C=CC[C@@H]1C=C[C@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](CO)O1.
What is the InChIKey of [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
The InChIKey is AJOILXIULYOGMB-JUPWYWIBSA-N. The full InChI is InChI=1S/C23H33NO4/c1-5-9-20-12-13-21(22(15-25)27-20)28-24-14-18(4)23(17(2)3)26-16-19-10-7-6-8-11-19/h5-8,10-14,17-18,20-23,25H,1,9,15-16H2,2-4H3/b24-14-/t18-,20-,21+,22+,23-/m1/s1.
What are the key properties of [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol?
[(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol has a molecular weight of 387.52 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-3-[(Z)-[(2R,3R)-2,4-dimethyl-3-phenylmethoxypentylidene]amino]oxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methanol is sourced from PubChem (CID 16758487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).