methyl 2-[(2S,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]acetate

C33H48O8 — CID 90672470

IUPACmethyl 2-[(2S,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]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](CC(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C
InChIInChI=1S/C33H48O8/c1-9-28-20(3)11-14-29(41-28)21(4)16-19(2)10-12-26-22(5)27(26)13-15-30-33(39-24(7)35)31(38-23(6)34)17-25(40-30)18-32(36)37-8/h10-13,15-16,19,22,25-31,33H,9,14,17-18H2,1-8H3/b12-10+,15-13+,21-16+/t19-,22-,25+,26+,27+,28-,29-,30+,31+,33+/m1/s1
InChIKeyTXCPHXKOUGLIJC-CZTRJCMWSA-N
MW572.74 g/mol
LogP5.66
Rot. Bonds11

About methyl 2-[(2S,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]acetate

methyl 2-[(2S,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]acetate (PubChem CID 90672470) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is methyl 2-[(2S,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]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,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]acetate
PubChem CID90672470
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Namemethyl 2-[(2S,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]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](CC(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C
InChIInChI=1S/C33H48O8/c1-9-28-20(3)11-14-29(41-28)21(4)16-19(2)10-12-26-22(5)27(26)13-15-30-33(39-24(7)35)31(38-23(6)34)17-25(40-30)18-32(36)37-8/h10-13,15-16,19,22,25-31,33H,9,14,17-18H2,1-8H3/b12-10+,15-13+,21-16+/t19-,22-,25+,26+,27+,28-,29-,30+,31+,33+/m1/s1
InChIKeyTXCPHXKOUGLIJC-CZTRJCMWSA-N
XLogP5.66
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 55.66
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 methyl 2-[(2S,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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,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]acetate?
The IUPAC name of methyl 2-[(2S,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]acetate (CID 90672470) is methyl 2-[(2S,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]acetate.
What is the SMILES notation for methyl 2-[(2S,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]acetate?
The canonical SMILES for methyl 2-[(2S,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]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](CC(=O)OC)C[C@H](OC(C)=O)[C@H]2OC(C)=O)CC=C1C.
What is the InChIKey of methyl 2-[(2S,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]acetate?
The InChIKey is TXCPHXKOUGLIJC-CZTRJCMWSA-N. The full InChI is InChI=1S/C33H48O8/c1-9-28-20(3)11-14-29(41-28)21(4)16-19(2)10-12-26-22(5)27(26)13-15-30-33(39-24(7)35)31(38-23(6)34)17-25(40-30)18-32(36)37-8/h10-13,15-16,19,22,25-31,33H,9,14,17-18H2,1-8H3/b12-10+,15-13+,21-16+/t19-,22-,25+,26+,27+,28-,29-,30+,31+,33+/m1/s1.
What are the key properties of methyl 2-[(2S,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]acetate?
methyl 2-[(2S,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]acetate has a molecular weight of 572.74 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,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]acetate is sourced from PubChem (CID 90672470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).