2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol

C23H27FO5 — CID 134512315

IUPAC2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1cc(OCF)c(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H27FO5/c1-27-21-11-22(28-13-24)20(23-10-18(26)9-19(12-25)29-23)8-17(21)7-14-2-3-15-4-5-16(15)6-14/h2-3,6,8,11,18-19,23,25-26H,4-5,7,9-10,12-13H2,1H3
InChIKeyKEFHWIRHZPRINA-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.26
Rot. Bonds7

About 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol

2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 134512315) has the molecular formula C23H27FO5 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID134512315
Molecular FormulaC23H27FO5
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1cc(OCF)c(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)CC2
InChIInChI=1S/C23H27FO5/c1-27-21-11-22(28-13-24)20(23-10-18(26)9-19(12-25)29-23)8-17(21)7-14-2-3-15-4-5-16(15)6-14/h2-3,6,8,11,18-19,23,25-26H,4-5,7,9-10,12-13H2,1H3
InChIKeyKEFHWIRHZPRINA-UHFFFAOYSA-N
XLogP3.26
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 134512315) is 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol is COc1cc(OCF)c(C2CC(O)CC(CO)O2)cc1Cc1ccc2c(c1)CC2.
What is the InChIKey of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is KEFHWIRHZPRINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FO5/c1-27-21-11-22(28-13-24)20(23-10-18(26)9-19(12-25)29-23)8-17(21)7-14-2-3-15-4-5-16(15)6-14/h2-3,6,8,11,18-19,23,25-26H,4-5,7,9-10,12-13H2,1H3.
What are the key properties of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 402.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-(fluoromethoxy)-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 134512315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).