methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate

C31H44O8 — CID 90672469

IUPACmethyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-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=O)[C@H]2OC=O)CC=C1C
InChIInChI=1S/C31H44O8/c1-7-26-20(3)9-12-27(39-26)21(4)14-19(2)8-10-24-22(5)25(24)11-13-28-31(37-18-33)29(36-17-32)15-23(38-28)16-30(34)35-6/h8-11,13-14,17-19,22-29,31H,7,12,15-16H2,1-6H3/b10-8+,13-11+,21-14+/t19-,22-,23+,24+,25+,26-,27-,28+,29+,31+/m1/s1
InChIKeySHBDPWKJUIKFFY-GUGOWWPZSA-N
MW544.69 g/mol
LogP4.88
Rot. Bonds13

About methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate

methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate (PubChem CID 90672469) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate
PubChem CID90672469
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Namemethyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-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=O)[C@H]2OC=O)CC=C1C
InChIInChI=1S/C31H44O8/c1-7-26-20(3)9-12-27(39-26)21(4)14-19(2)8-10-24-22(5)25(24)11-13-28-31(37-18-33)29(36-17-32)15-23(38-28)16-30(34)35-6/h8-11,13-14,17-19,22-29,31H,7,12,15-16H2,1-6H3/b10-8+,13-11+,21-14+/t19-,22-,23+,24+,25+,26-,27-,28+,29+,31+/m1/s1
InChIKeySHBDPWKJUIKFFY-GUGOWWPZSA-N
XLogP4.88
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate (CID 90672469) is methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-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=O)[C@H]2OC=O)CC=C1C.
What is the InChIKey of methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate?
The InChIKey is SHBDPWKJUIKFFY-GUGOWWPZSA-N. The full InChI is InChI=1S/C31H44O8/c1-7-26-20(3)9-12-27(39-26)21(4)14-19(2)8-10-24-22(5)25(24)11-13-28-31(37-18-33)29(36-17-32)15-23(38-28)16-30(34)35-6/h8-11,13-14,17-19,22-29,31H,7,12,15-16H2,1-6H3/b10-8+,13-11+,21-14+/t19-,22-,23+,24+,25+,26-,27-,28+,29+,31+/m1/s1.
What are the key properties of methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate?
methyl 2-[(2S,4S,5R,6S)-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]-4,5-diformyloxyoxan-2-yl]acetate has a molecular weight of 544.69 g/mol, XLogP of 4.88, 13 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)-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]-4,5-diformyloxyoxan-2-yl]acetate is sourced from PubChem (CID 90672469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).