(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol

C27H26O6 — CID 70477233

IUPAC(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol
SMILESOC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@]1(O)C(=Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C27H26O6/c28-21(16-18-10-4-1-5-11-18)23(29)24(30)25(31)27(32)22(17-19-12-6-2-7-13-19)33-26(27)20-14-8-3-9-15-20/h1-17,23-26,28-32H/t23-,24-,25+,26?,27-/m1/s1
InChIKeyMKVTTXNCDPBPRH-CMLBZCPWSA-N
MW446.50 g/mol
LogP3.21
Rot. Bonds7

About (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol

(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol (PubChem CID 70477233) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol
PubChem CID70477233
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol
SMILESOC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@]1(O)C(=Cc2ccccc2)OC1c1ccccc1
InChIInChI=1S/C27H26O6/c28-21(16-18-10-4-1-5-11-18)23(29)24(30)25(31)27(32)22(17-19-12-6-2-7-13-19)33-26(27)20-14-8-3-9-15-20/h1-17,23-26,28-32H/t23-,24-,25+,26?,27-/m1/s1
InChIKeyMKVTTXNCDPBPRH-CMLBZCPWSA-N
XLogP3.21
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol (CID 70477233) is (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol is OC(=Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@]1(O)C(=Cc2ccccc2)OC1c1ccccc1.
What is the InChIKey of (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol?
The InChIKey is MKVTTXNCDPBPRH-CMLBZCPWSA-N. The full InChI is InChI=1S/C27H26O6/c28-21(16-18-10-4-1-5-11-18)23(29)24(30)25(31)27(32)22(17-19-12-6-2-7-13-19)33-26(27)20-14-8-3-9-15-20/h1-17,23-26,28-32H/t23-,24-,25+,26?,27-/m1/s1.
What are the key properties of (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol?
(1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol has a molecular weight of 446.50 g/mol, XLogP of 3.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-[(3R)-2-benzylidene-3-hydroxy-4-phenyloxetan-3-yl]-5-phenylpent-4-ene-1,2,3,4-tetrol is sourced from PubChem (CID 70477233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).