2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate

C34H50O8 — CID 90672272

IUPAC2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate
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](CCOC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C
InChIInChI=1S/C34H50O8/c1-9-30-21(3)11-14-31(42-30)22(4)18-20(2)10-12-28-23(5)29(28)13-15-32-34(40-26(8)37)33(39-25(7)36)19-27(41-32)16-17-38-24(6)35/h10-13,15,18,20,23,27-34H,9,14,16-17,19H2,1-8H3/b12-10+,15-13+,22-18+/t20-,23-,27-,28+,29+,30-,31-,32+,33+,34+/m1/s1
InChIKeyFFHAZYGDUMRAJV-SZLHFWLJSA-N
MW586.77 g/mol
LogP6.05
Rot. Bonds12

About 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate

2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate (PubChem CID 90672272) has the molecular formula C34H50O8 and a molecular weight of 586.77 g/mol. Its IUPAC name is 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate
PubChem CID90672272
Molecular FormulaC34H50O8
Molecular Weight586.77 g/mol
Exact Mass586.35
IUPAC Name2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate
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](CCOC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C
InChIInChI=1S/C34H50O8/c1-9-30-21(3)11-14-31(42-30)22(4)18-20(2)10-12-28-23(5)29(28)13-15-32-34(40-26(8)37)33(39-25(7)36)19-27(41-32)16-17-38-24(6)35/h10-13,15,18,20,23,27-34H,9,14,16-17,19H2,1-8H3/b12-10+,15-13+,22-18+/t20-,23-,27-,28+,29+,30-,31-,32+,33+,34+/m1/s1
InChIKeyFFHAZYGDUMRAJV-SZLHFWLJSA-N
XLogP6.05
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate?
The IUPAC name of 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate (CID 90672272) is 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate 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](CCOC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C.
What is the InChIKey of 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate?
The InChIKey is FFHAZYGDUMRAJV-SZLHFWLJSA-N. The full InChI is InChI=1S/C34H50O8/c1-9-30-21(3)11-14-31(42-30)22(4)18-20(2)10-12-28-23(5)29(28)13-15-32-34(40-26(8)37)33(39-25(7)36)19-27(41-32)16-17-38-24(6)35/h10-13,15,18,20,23,27-34H,9,14,16-17,19H2,1-8H3/b12-10+,15-13+,22-18+/t20-,23-,27-,28+,29+,30-,31-,32+,33+,34+/m1/s1.
What are the key properties of 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate?
2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate has a molecular weight of 586.77 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,5R,6S)-4,5-diacetyloxy-6-[(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]oxan-2-yl]ethyl acetate is sourced from PubChem (CID 90672272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).