(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-methylpropyl)oxane-3,4-diol

C30H48O5 — CID 90672267

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-methylpropyl)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(C)(C)O)C[C@H](O)[C@H]2O)CC=C1C
InChIInChI=1S/C30H48O5/c1-8-26-19(3)10-13-27(35-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-29(32)25(31)16-22(34-28)17-30(6,7)33/h9-12,14-15,18,21-29,31-33H,8,13,16-17H2,1-7H3/b11-9+,14-12+,20-15+/t18-,21-,22+,23+,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyYWHLDJJKWONMFN-XXYCHMIESA-N
MW488.71 g/mol
LogP5.12
Rot. Bonds9

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-methylpropyl)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-methylpropyl)oxane-3,4-diol (PubChem CID 90672267) has the molecular formula C30H48O5 and a molecular weight of 488.71 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-methylpropyl)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-methylpropyl)oxane-3,4-diol
PubChem CID90672267
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
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-methylpropyl)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(C)(C)O)C[C@H](O)[C@H]2O)CC=C1C
InChIInChI=1S/C30H48O5/c1-8-26-19(3)10-13-27(35-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-29(32)25(31)16-22(34-28)17-30(6,7)33/h9-12,14-15,18,21-29,31-33H,8,13,16-17H2,1-7H3/b11-9+,14-12+,20-15+/t18-,21-,22+,23+,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyYWHLDJJKWONMFN-XXYCHMIESA-N
XLogP5.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.12
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-methylpropyl)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-methylpropyl)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-methylpropyl)oxane-3,4-diol (CID 90672267) 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-methylpropyl)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-methylpropyl)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-methylpropyl)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(C)(C)O)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-methylpropyl)oxane-3,4-diol?
The InChIKey is YWHLDJJKWONMFN-XXYCHMIESA-N. The full InChI is InChI=1S/C30H48O5/c1-8-26-19(3)10-13-27(35-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-29(32)25(31)16-22(34-28)17-30(6,7)33/h9-12,14-15,18,21-29,31-33H,8,13,16-17H2,1-7H3/b11-9+,14-12+,20-15+/t18-,21-,22+,23+,24+,25+,26-,27-,28+,29-/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-methylpropyl)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-methylpropyl)oxane-3,4-diol has a molecular weight of 488.71 g/mol, XLogP of 5.12, 9 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-methylpropyl)oxane-3,4-diol is sourced from PubChem (CID 90672267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).