[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate

C30H30N2O9 — CID 158720221

IUPAC[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)c3ccccc32)C(OC(C)=O)C1(C)OC(C)=O
InChIInChI=1S/C30H30N2O9/c1-15-25(39-16(2)33)30(5,41-18(4)35)26(40-17(3)34)29(38-15)32-22-14-10-8-12-20(22)24(28(32)37)23-19-11-7-9-13-21(19)31(6)27(23)36/h7-15,25-26,29H,1-6H3/b24-23+
InChIKeyPZPJXWONPSLXNO-WCWDXBQESA-N
MW562.58 g/mol
LogP2.85
Rot. Bonds4

About [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate

[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate (PubChem CID 158720221) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate
PubChem CID158720221
Molecular FormulaC30H30N2O9
Molecular Weight562.58 g/mol
Exact Mass562.20
IUPAC Name[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate
SMILESCC(=O)OC1C(C)OC(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)c3ccccc32)C(OC(C)=O)C1(C)OC(C)=O
InChIInChI=1S/C30H30N2O9/c1-15-25(39-16(2)33)30(5,41-18(4)35)26(40-17(3)34)29(38-15)32-22-14-10-8-12-20(22)24(28(32)37)23-19-11-7-9-13-21(19)31(6)27(23)36/h7-15,25-26,29H,1-6H3/b24-23+
InChIKeyPZPJXWONPSLXNO-WCWDXBQESA-N
XLogP2.85
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate (CID 158720221) is [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate is CC(=O)OC1C(C)OC(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)c3ccccc32)C(OC(C)=O)C1(C)OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate?
The InChIKey is PZPJXWONPSLXNO-WCWDXBQESA-N. The full InChI is InChI=1S/C30H30N2O9/c1-15-25(39-16(2)33)30(5,41-18(4)35)26(40-17(3)34)29(38-15)32-22-14-10-8-12-20(22)24(28(32)37)23-19-11-7-9-13-21(19)31(6)27(23)36/h7-15,25-26,29H,1-6H3/b24-23+.
What are the key properties of [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate?
[4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate has a molecular weight of 562.58 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2,4-dimethyl-6-[(3E)-3-(1-methyl-2-oxoindol-3-ylidene)-2-oxoindol-1-yl]oxan-3-yl] acetate is sourced from PubChem (CID 158720221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).