(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol

C40H52O5 — CID 90672270

IUPAC(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(c3ccccc3)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C
InChIInChI=1S/C40H52O5/c1-6-36-27(3)18-21-37(45-36)28(4)23-26(2)17-19-33-29(5)34(33)20-22-38-39(42)35(41)24-32(44-38)25-40(43,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22-23,26,29,32-39,41-43H,6,21,24-25H2,1-5H3/b19-17+,22-20+,28-23+/t26-,29-,32+,33+,34+,35+,36-,37-,38+,39-/m1/s1
InChIKeyJTEVJHOKIYCYOV-JDTSXNPSSA-N
MW612.85 g/mol
LogP7.28
Rot. Bonds11

About (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol

(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol (PubChem CID 90672270) has the molecular formula C40H52O5 and a molecular weight of 612.85 g/mol. Its IUPAC name is (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol
PubChem CID90672270
Molecular FormulaC40H52O5
Molecular Weight612.85 g/mol
Exact Mass612.38
IUPAC Name(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol
SMILESCC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(c3ccccc3)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C
InChIInChI=1S/C40H52O5/c1-6-36-27(3)18-21-37(45-36)28(4)23-26(2)17-19-33-29(5)34(33)20-22-38-39(42)35(41)24-32(44-38)25-40(43,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22-23,26,29,32-39,41-43H,6,21,24-25H2,1-5H3/b19-17+,22-20+,28-23+/t26-,29-,32+,33+,34+,35+,36-,37-,38+,39-/m1/s1
InChIKeyJTEVJHOKIYCYOV-JDTSXNPSSA-N
XLogP7.28
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol (CID 90672270) is (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol is CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(O)(c3ccccc3)c3ccccc3)C[C@H](O)[C@H]2O)CC=C1C.
What is the InChIKey of (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol?
The InChIKey is JTEVJHOKIYCYOV-JDTSXNPSSA-N. The full InChI is InChI=1S/C40H52O5/c1-6-36-27(3)18-21-37(45-36)28(4)23-26(2)17-19-33-29(5)34(33)20-22-38-39(42)35(41)24-32(44-38)25-40(43,30-13-9-7-10-14-30)31-15-11-8-12-16-31/h7-20,22-23,26,29,32-39,41-43H,6,21,24-25H2,1-5H3/b19-17+,22-20+,28-23+/t26-,29-,32+,33+,34+,35+,36-,37-,38+,39-/m1/s1.
What are the key properties of (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol?
(2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol has a molecular weight of 612.85 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-2-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methylhexa-1,4-dienyl]-3-methylcyclopropyl]ethenyl]-6-(2-hydroxy-2,2-diphenylethyl)oxane-3,4-diol is sourced from PubChem (CID 90672270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).