[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate

C36H36N2O8 — CID 14422820

IUPAC[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIInChI=1S/C36H36N2O8/c1-9-23(39)45-35-27(17(7)11-19-25(15(3)4)33(43)31(41)21(13-37)29(19)35)28-18(8)12-20-26(16(5)6)34(44)32(42)22(14-38)30(20)36(28)46-24(40)10-2/h11-12,15-16,41-44H,9-10H2,1-8H3
InChIKeyAAVOEDYCRXZYKX-UHFFFAOYSA-N
MW624.69 g/mol
LogP7.72
Rot. Bonds7

About [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate

[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate (PubChem CID 14422820) has the molecular formula C36H36N2O8 and a molecular weight of 624.69 g/mol. Its IUPAC name is [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate.

Molecular Properties

Compound Name[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate
PubChem CID14422820
Molecular FormulaC36H36N2O8
Molecular Weight624.69 g/mol
Exact Mass624.25
IUPAC Name[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate
SMILESCCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12
InChIInChI=1S/C36H36N2O8/c1-9-23(39)45-35-27(17(7)11-19-25(15(3)4)33(43)31(41)21(13-37)29(19)35)28-18(8)12-20-26(16(5)6)34(44)32(42)22(14-38)30(20)36(28)46-24(40)10-2/h11-12,15-16,41-44H,9-10H2,1-8H3
InChIKeyAAVOEDYCRXZYKX-UHFFFAOYSA-N
XLogP7.72
TPSA181.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 57.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate?
The IUPAC name of [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate (CID 14422820) is [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate.
What is the SMILES notation for [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate?
The canonical SMILES for [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate is CCC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(=O)CC)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12.
What is the InChIKey of [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate?
The InChIKey is AAVOEDYCRXZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O8/c1-9-23(39)45-35-27(17(7)11-19-25(15(3)4)33(43)31(41)21(13-37)29(19)35)28-18(8)12-20-26(16(5)6)34(44)32(42)22(14-38)30(20)36(28)46-24(40)10-2/h11-12,15-16,41-44H,9-10H2,1-8H3.
What are the key properties of [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate?
[8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate has a molecular weight of 624.69 g/mol, XLogP of 7.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-cyano-2-(8-cyano-6,7-dihydroxy-3-methyl-1-propanoyloxy-5-propan-2-ylnaphthalen-2-yl)-6,7-dihydroxy-3-methyl-5-propan-2-ylnaphthalen-1-yl] propanoate is sourced from PubChem (CID 14422820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).