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

C23H28O4 — CID 134512504

IUPAC2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1cc(C)c(Cc2ccc3c(c2)CC3)cc1C1CC(O)CC(CO)O1
InChIInChI=1S/C23H28O4/c1-14-7-22(26-2)21(23-12-19(25)11-20(13-24)27-23)10-18(14)9-15-3-4-16-5-6-17(16)8-15/h3-4,7-8,10,19-20,23-25H,5-6,9,11-13H2,1-2H3
InChIKeyMYEKSDZFMQIHAJ-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.27
Rot. Bonds5

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

2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 134512504) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID134512504
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1cc(C)c(Cc2ccc3c(c2)CC3)cc1C1CC(O)CC(CO)O1
InChIInChI=1S/C23H28O4/c1-14-7-22(26-2)21(23-12-19(25)11-20(13-24)27-23)10-18(14)9-15-3-4-16-5-6-17(16)8-15/h3-4,7-8,10,19-20,23-25H,5-6,9,11-13H2,1-2H3
InChIKeyMYEKSDZFMQIHAJ-UHFFFAOYSA-N
XLogP3.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 134512504) is 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is COc1cc(C)c(Cc2ccc3c(c2)CC3)cc1C1CC(O)CC(CO)O1.
What is the InChIKey of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is MYEKSDZFMQIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-14-7-22(26-2)21(23-12-19(25)11-20(13-24)27-23)10-18(14)9-15-3-4-16-5-6-17(16)8-15/h3-4,7-8,10,19-20,23-25H,5-6,9,11-13H2,1-2H3.
What are the key properties of 2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 368.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 134512504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).