(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one

C43H42O9 — CID 70907910

IUPAC(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESCOc1ccc(COC(OCc2ccc(OC)cc2)=C2OC(=O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C43H42O9/c1-45-36-22-18-34(19-23-36)29-50-43(51-30-35-20-24-37(46-2)25-21-35)41-39(48-27-32-14-8-4-9-15-32)38(47-26-31-12-6-3-7-13-31)40(42(44)52-41)49-28-33-16-10-5-11-17-33/h3-25,38-40H,26-30H2,1-2H3/t38-,39-,40?/m0/s1
InChIKeyCZISFBLOSKWFLZ-UCHUAQGBSA-N
MW702.80 g/mol
LogP7.92
Rot. Bonds17

About (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one

(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one (PubChem CID 70907910) has the molecular formula C43H42O9 and a molecular weight of 702.80 g/mol. Its IUPAC name is (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
PubChem CID70907910
Molecular FormulaC43H42O9
Molecular Weight702.80 g/mol
Exact Mass702.28
IUPAC Name(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one
SMILESCOc1ccc(COC(OCc2ccc(OC)cc2)=C2OC(=O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C43H42O9/c1-45-36-22-18-34(19-23-36)29-50-43(51-30-35-20-24-37(46-2)25-21-35)41-39(48-27-32-14-8-4-9-15-32)38(47-26-31-12-6-3-7-13-31)40(42(44)52-41)49-28-33-16-10-5-11-17-33/h3-25,38-40H,26-30H2,1-2H3/t38-,39-,40?/m0/s1
InChIKeyCZISFBLOSKWFLZ-UCHUAQGBSA-N
XLogP7.92
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one 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 (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one?
The IUPAC name of (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one (CID 70907910) is (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one.
What is the SMILES notation for (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one?
The canonical SMILES for (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one is COc1ccc(COC(OCc2ccc(OC)cc2)=C2OC(=O)C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one?
The InChIKey is CZISFBLOSKWFLZ-UCHUAQGBSA-N. The full InChI is InChI=1S/C43H42O9/c1-45-36-22-18-34(19-23-36)29-50-43(51-30-35-20-24-37(46-2)25-21-35)41-39(48-27-32-14-8-4-9-15-32)38(47-26-31-12-6-3-7-13-31)40(42(44)52-41)49-28-33-16-10-5-11-17-33/h3-25,38-40H,26-30H2,1-2H3/t38-,39-,40?/m0/s1.
What are the key properties of (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one?
(3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one has a molecular weight of 702.80 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-6-[bis[(4-methoxyphenyl)methoxy]methylidene]-3,4,5-tris(phenylmethoxy)oxan-2-one is sourced from PubChem (CID 70907910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).