4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate

C26H32N2O10 — CID 11005970

IUPAC4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
SMILESCCOC(=O)c1c2c(c3c(c1C(=O)OCC)C[C@](NC(C)=O)(C(=O)OC)C3)C[C@@](NC(C)=O)(C(=O)OC)C2
InChIInChI=1S/C26H32N2O10/c1-7-37-21(31)19-17-11-25(23(33)35-5,27-13(3)29)9-15(17)16-10-26(24(34)36-6,28-14(4)30)12-18(16)20(19)22(32)38-8-2/h7-12H2,1-6H3,(H,27,29)(H,28,30)/t25-,26-/m0/s1
InChIKeyDGPXNYYVIDNIHT-UIOOFZCWSA-N
MW532.55 g/mol
LogP0.33
Rot. Bonds8

About 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate

4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate (PubChem CID 11005970) has the molecular formula C26H32N2O10 and a molecular weight of 532.55 g/mol. Its IUPAC name is 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate.

Molecular Properties

Compound Name4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
PubChem CID11005970
Molecular FormulaC26H32N2O10
Molecular Weight532.55 g/mol
Exact Mass532.21
IUPAC Name4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
SMILESCCOC(=O)c1c2c(c3c(c1C(=O)OCC)C[C@](NC(C)=O)(C(=O)OC)C3)C[C@@](NC(C)=O)(C(=O)OC)C2
InChIInChI=1S/C26H32N2O10/c1-7-37-21(31)19-17-11-25(23(33)35-5,27-13(3)29)9-15(17)16-10-26(24(34)36-6,28-14(4)30)12-18(16)20(19)22(32)38-8-2/h7-12H2,1-6H3,(H,27,29)(H,28,30)/t25-,26-/m0/s1
InChIKeyDGPXNYYVIDNIHT-UIOOFZCWSA-N
XLogP0.33
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate?
The IUPAC name of 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate (CID 11005970) is 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate.
What is the SMILES notation for 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate?
The canonical SMILES for 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate is CCOC(=O)c1c2c(c3c(c1C(=O)OCC)C[C@](NC(C)=O)(C(=O)OC)C3)C[C@@](NC(C)=O)(C(=O)OC)C2.
What is the InChIKey of 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate?
The InChIKey is DGPXNYYVIDNIHT-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H32N2O10/c1-7-37-21(31)19-17-11-25(23(33)35-5,27-13(3)29)9-15(17)16-10-26(24(34)36-6,28-14(4)30)12-18(16)20(19)22(32)38-8-2/h7-12H2,1-6H3,(H,27,29)(H,28,30)/t25-,26-/m0/s1.
What are the key properties of 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate?
4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate has a molecular weight of 532.55 g/mol, XLogP of 0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate is sourced from PubChem (CID 11005970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).