2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate

C29H34O5 — CID 138705308

IUPAC2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate
SMILESO=C(CCCC1CC2CC1C1CC(CCOC(=O)c3ccc(O)cc3)CC21)c1ccc(O)cc1
InChIInChI=1S/C29H34O5/c30-23-8-4-19(5-9-23)28(32)3-1-2-21-16-22-17-26(21)27-15-18(14-25(22)27)12-13-34-29(33)20-6-10-24(31)11-7-20/h4-11,18,21-22,25-27,30-31H,1-3,12-17H2
InChIKeyAPZOTDPAPMFRGF-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.00
Rot. Bonds9

About 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate

2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate (PubChem CID 138705308) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate
PubChem CID138705308
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate
SMILESO=C(CCCC1CC2CC1C1CC(CCOC(=O)c3ccc(O)cc3)CC21)c1ccc(O)cc1
InChIInChI=1S/C29H34O5/c30-23-8-4-19(5-9-23)28(32)3-1-2-21-16-22-17-26(21)27-15-18(14-25(22)27)12-13-34-29(33)20-6-10-24(31)11-7-20/h4-11,18,21-22,25-27,30-31H,1-3,12-17H2
InChIKeyAPZOTDPAPMFRGF-UHFFFAOYSA-N
XLogP6.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate?
The IUPAC name of 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate (CID 138705308) is 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate?
The canonical SMILES for 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate is O=C(CCCC1CC2CC1C1CC(CCOC(=O)c3ccc(O)cc3)CC21)c1ccc(O)cc1.
What is the InChIKey of 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate?
The InChIKey is APZOTDPAPMFRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c30-23-8-4-19(5-9-23)28(32)3-1-2-21-16-22-17-26(21)27-15-18(14-25(22)27)12-13-34-29(33)20-6-10-24(31)11-7-20/h4-11,18,21-22,25-27,30-31H,1-3,12-17H2.
What are the key properties of 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate?
2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate has a molecular weight of 462.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4-(4-hydroxyphenyl)-4-oxobutyl]-4-tricyclo[5.2.1.02,6]decanyl]ethyl 4-hydroxybenzoate is sourced from PubChem (CID 138705308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).