1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol

C21H18O4 — CID 166761341

IUPAC1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol
SMILESCC(C)(c1c(O)ccc2c1C(O)=C2)c1c(O)ccc2cc(O)ccc12
InChIInChI=1S/C21H18O4/c1-21(2,20-16(24)8-4-12-10-17(25)18(12)20)19-14-6-5-13(22)9-11(14)3-7-15(19)23/h3-10,22-25H,1-2H3
InChIKeyAEHGWWPTVKMJMX-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.65
Rot. Bonds2

About 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol

1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol (PubChem CID 166761341) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol.

Molecular Properties

Compound Name1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol
PubChem CID166761341
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol
SMILESCC(C)(c1c(O)ccc2c1C(O)=C2)c1c(O)ccc2cc(O)ccc12
InChIInChI=1S/C21H18O4/c1-21(2,20-16(24)8-4-12-10-17(25)18(12)20)19-14-6-5-13(22)9-11(14)3-7-15(19)23/h3-10,22-25H,1-2H3
InChIKeyAEHGWWPTVKMJMX-UHFFFAOYSA-N
XLogP4.65
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol?
The IUPAC name of 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol (CID 166761341) is 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol.
What is the SMILES notation for 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol?
The canonical SMILES for 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol is CC(C)(c1c(O)ccc2c1C(O)=C2)c1c(O)ccc2cc(O)ccc12.
What is the InChIKey of 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol?
The InChIKey is AEHGWWPTVKMJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4/c1-21(2,20-16(24)8-4-12-10-17(25)18(12)20)19-14-6-5-13(22)9-11(14)3-7-15(19)23/h3-10,22-25H,1-2H3.
What are the key properties of 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol?
1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol has a molecular weight of 334.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,8-dihydroxy-2-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)propan-2-yl]naphthalene-2,6-diol is sourced from PubChem (CID 166761341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).