[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate

C46H52O8 — CID 165395716

IUPAC[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)OCC1CC2C3CC(COC(=O)CCC(C)(c4ccc(O)cc4)c4ccc(O)cc4)C(C3)C2C1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C46H52O8/c1-45(32-3-11-36(47)12-4-32,33-5-13-37(48)14-6-33)21-19-43(51)53-27-29-23-40-30-25-31(41(26-30)42(40)24-29)28-54-44(52)20-22-46(2,34-7-15-38(49)16-8-34)35-9-17-39(50)18-10-35/h3-18,29-31,40-42,47-50H,19-28H2,1-2H3
InChIKeySNCVJRJSWXZYIO-UHFFFAOYSA-N
MW732.91 g/mol
LogP8.77
Rot. Bonds14

About [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate

[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate (PubChem CID 165395716) has the molecular formula C46H52O8 and a molecular weight of 732.91 g/mol. Its IUPAC name is [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Name[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate
PubChem CID165395716
Molecular FormulaC46H52O8
Molecular Weight732.91 g/mol
Exact Mass732.37
IUPAC Name[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)OCC1CC2C3CC(COC(=O)CCC(C)(c4ccc(O)cc4)c4ccc(O)cc4)C(C3)C2C1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C46H52O8/c1-45(32-3-11-36(47)12-4-32,33-5-13-37(48)14-6-33)21-19-43(51)53-27-29-23-40-30-25-31(41(26-30)42(40)24-29)28-54-44(52)20-22-46(2,34-7-15-38(49)16-8-34)35-9-17-39(50)18-10-35/h3-18,29-31,40-42,47-50H,19-28H2,1-2H3
InChIKeySNCVJRJSWXZYIO-UHFFFAOYSA-N
XLogP8.77
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 58.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The IUPAC name of [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate (CID 165395716) is [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The canonical SMILES for [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate is CC(CCC(=O)OCC1CC2C3CC(COC(=O)CCC(C)(c4ccc(O)cc4)c4ccc(O)cc4)C(C3)C2C1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate?
The InChIKey is SNCVJRJSWXZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O8/c1-45(32-3-11-36(47)12-4-32,33-5-13-37(48)14-6-33)21-19-43(51)53-27-29-23-40-30-25-31(41(26-30)42(40)24-29)28-54-44(52)20-22-46(2,34-7-15-38(49)16-8-34)35-9-17-39(50)18-10-35/h3-18,29-31,40-42,47-50H,19-28H2,1-2H3.
What are the key properties of [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate?
[8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate has a molecular weight of 732.91 g/mol, XLogP of 8.77, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4,4-bis(4-hydroxyphenyl)pentanoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl 4,4-bis(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 165395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).