[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C31H42N2O11 — CID 6636825

IUPAC[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCNC(=O)OC[C@H]1O[C@H](CCON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIInChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36)/t25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyFLSWTLDSOZMTGJ-XZSFGIKTSA-N
MW618.68 g/mol
LogP3.50
Rot. Bonds16

About [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6636825) has the molecular formula C31H42N2O11 and a molecular weight of 618.68 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6636825
Molecular FormulaC31H42N2O11
Molecular Weight618.68 g/mol
Exact Mass618.28
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCNC(=O)OC[C@H]1O[C@H](CCON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIInChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36)/t25-,26-,27-,28-,29+,30+/m0/s1
InChIKeyFLSWTLDSOZMTGJ-XZSFGIKTSA-N
XLogP3.50
TPSA149.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

[3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73324386
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2S,3S,6R)-3-acetyloxy-6-[2-(propan-2-ylideneamino)oxyethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758241
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11404409
[(2S,3S,6S)-3-(4-methylphenoxy)-6-(2-phenylethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl (4E)-4-[2-[(2S,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]pentanoate
CID 16758381
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2S,3S,6R)-6-[(2Z)-2-[(2R)-2-[(3aS,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]iminoethyl]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758398
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6636825) is [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCNC(=O)OC[C@H]1O[C@H](CCON=CC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)C=C[C@@H]1Oc1ccc(OC)cc1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FLSWTLDSOZMTGJ-XZSFGIKTSA-N. The full InChI is InChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36)/t25-,26-,27-,28-,29+,30+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 618.68 g/mol, XLogP of 3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-[2-[2-[(2R,3S,6R)-3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6636825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).