(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol

C23H27NO5 — CID 59881426

IUPAC(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C\O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-3-14-28-23-20(22(27-2)21(26)18(15-25)29-23)24-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-14,18,20-23,25-26H,15H2,1-2H3/b14-3-/t18-,20-,21-,22-,23+/m1/s1
InChIKeyVRGPFIDOLGVLPD-IXPVLOORSA-N
MW397.47 g/mol
LogP2.54
Rot. Bonds7

About (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol

(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol (PubChem CID 59881426) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
PubChem CID59881426
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol
SMILESC/C=C\O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-3-14-28-23-20(22(27-2)21(26)18(15-25)29-23)24-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-14,18,20-23,25-26H,15H2,1-2H3/b14-3-/t18-,20-,21-,22-,23+/m1/s1
InChIKeyVRGPFIDOLGVLPD-IXPVLOORSA-N
XLogP2.54
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?
The IUPAC name of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol (CID 59881426) is (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?
The canonical SMILES for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol is C/C=C\O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?
The InChIKey is VRGPFIDOLGVLPD-IXPVLOORSA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-14-28-23-20(22(27-2)21(26)18(15-25)29-23)24-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h3-14,18,20-23,25-26H,15H2,1-2H3/b14-3-/t18-,20-,21-,22-,23+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol?
(2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol has a molecular weight of 397.47 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-5-(benzhydrylideneamino)-2-(hydroxymethyl)-4-methoxy-6-[(Z)-prop-1-enoxy]oxan-3-ol is sourced from PubChem (CID 59881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).