2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate

C31H41NO8Si — CID 122376517

IUPAC2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate
SMILESC=CC/C(=C/[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H41NO8Si/c1-10-14-21(28(35)40-41(18(3)4,19(5)6)20(7)8)17-24-25(29(36)39-11-2)31(24,30(37)38-9)32-26(33)22-15-12-13-16-23(22)27(32)34/h10,12-13,15-20,24-25H,1,11,14H2,2-9H3/b21-17-/t24-,25+,31+/m0/s1
InChIKeySDQNSXCXCUMKRH-MZWGTWPRSA-N
MW583.75 g/mol
LogP5.22
Rot. Bonds12

About 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate

2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate (PubChem CID 122376517) has the molecular formula C31H41NO8Si and a molecular weight of 583.75 g/mol. Its IUPAC name is 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate
PubChem CID122376517
Molecular FormulaC31H41NO8Si
Molecular Weight583.75 g/mol
Exact Mass583.26
IUPAC Name2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate
SMILESC=CC/C(=C/[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H41NO8Si/c1-10-14-21(28(35)40-41(18(3)4,19(5)6)20(7)8)17-24-25(29(36)39-11-2)31(24,30(37)38-9)32-26(33)22-15-12-13-16-23(22)27(32)34/h10,12-13,15-20,24-25H,1,11,14H2,2-9H3/b21-17-/t24-,25+,31+/m0/s1
InChIKeySDQNSXCXCUMKRH-MZWGTWPRSA-N
XLogP5.22
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate (CID 122376517) is 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate is C=CC/C(=C/[C@H]1[C@H](C(=O)OCC)[C@]1(C(=O)OC)N1C(=O)c2ccccc2C1=O)C(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate?
The InChIKey is SDQNSXCXCUMKRH-MZWGTWPRSA-N. The full InChI is InChI=1S/C31H41NO8Si/c1-10-14-21(28(35)40-41(18(3)4,19(5)6)20(7)8)17-24-25(29(36)39-11-2)31(24,30(37)38-9)32-26(33)22-15-12-13-16-23(22)27(32)34/h10,12-13,15-20,24-25H,1,11,14H2,2-9H3/b21-17-/t24-,25+,31+/m0/s1.
What are the key properties of 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate?
2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate has a molecular weight of 583.75 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-methyl (1R,2S,3S)-1-(1,3-dioxoisoindol-2-yl)-3-[(1Z)-2-tri(propan-2-yl)silyloxycarbonylpenta-1,4-dienyl]cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 122376517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).