(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol

C27H27NO4 — CID 71817518

IUPAC(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H27NO4/c29-26(21-9-3-1-4-10-21)24-18-23(27(32-19-24)22-11-5-2-6-12-22)13-7-8-20-14-16-25(17-15-20)28(30)31/h1-12,14-17,23-24,26-27,29H,13,18-19H2/b8-7+/t23-,24+,26-,27+/m0/s1
InChIKeyJHZGZVZICSVZBN-FNHDHFIBSA-N
MW429.52 g/mol
LogP6.13
Rot. Bonds7

About (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol

(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (PubChem CID 71817518) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
PubChem CID71817518
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol
SMILESO=[N+]([O-])c1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C27H27NO4/c29-26(21-9-3-1-4-10-21)24-18-23(27(32-19-24)22-11-5-2-6-12-22)13-7-8-20-14-16-25(17-15-20)28(30)31/h1-12,14-17,23-24,26-27,29H,13,18-19H2/b8-7+/t23-,24+,26-,27+/m0/s1
InChIKeyJHZGZVZICSVZBN-FNHDHFIBSA-N
XLogP6.13
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The IUPAC name of (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol (CID 71817518) is (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol.
What is the SMILES notation for (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The canonical SMILES for (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is O=[N+]([O-])c1ccc(/C=C/C[C@H]2C[C@@H]([C@@H](O)c3ccccc3)CO[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
The InChIKey is JHZGZVZICSVZBN-FNHDHFIBSA-N. The full InChI is InChI=1S/C27H27NO4/c29-26(21-9-3-1-4-10-21)24-18-23(27(32-19-24)22-11-5-2-6-12-22)13-7-8-20-14-16-25(17-15-20)28(30)31/h1-12,14-17,23-24,26-27,29H,13,18-19H2/b8-7+/t23-,24+,26-,27+/m0/s1.
What are the key properties of (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol?
(R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol has a molecular weight of 429.52 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(3R,5S,6S)-5-[(E)-3-(4-nitrophenyl)prop-2-enyl]-6-phenyloxan-3-yl]-phenylmethanol is sourced from PubChem (CID 71817518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).