2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

C27H18O4 — CID 145446897

IUPAC2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
SMILESOc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1
InChIInChI=1S/C27H18O4/c28-18-5-1-15(2-6-18)25-26-21-9-7-19(29)13-16(21)3-11-23(26)31-24-12-4-17-14-20(30)8-10-22(17)27(24)25/h1-14,25,28-30H
InChIKeyFXCISZZSNRRWAX-UHFFFAOYSA-N
MW406.44 g/mol
LogP6.40
Rot. Bonds1

About 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol

2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (PubChem CID 145446897) has the molecular formula C27H18O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
PubChem CID145446897
Molecular FormulaC27H18O4
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
SMILESOc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1
InChIInChI=1S/C27H18O4/c28-18-5-1-15(2-6-18)25-26-21-9-7-19(29)13-16(21)3-11-23(26)31-24-12-4-17-14-20(30)8-10-22(17)27(24)25/h1-14,25,28-30H
InChIKeyFXCISZZSNRRWAX-UHFFFAOYSA-N
XLogP6.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.44
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol with MolForge

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Related Compounds

12-(4-hydroxyphenyl)-12H-benzo[a]xanthene-3,10-diol
CID 129051407
ethane;2-(4-methylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 165028803
bismuthanylideneazanide;2-naphthalen-2-yl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-6,20-diol
CID 158256354
2-(9H-carbazol-1-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 122550432
2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol
CID 134271015
tert-butyl [2-(3-iodophenyl)-19-[(2-methylpropan-2-yl)oxycarbonyloxy]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl] carbonate;2-(3-iodophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol
CID 163726075
2-[[2-(4-chlorophenyl)-19-[(2-hydroxyethylamino)methyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-yl]methylamino]ethanol
CID 71520749
12-methyl-3-(4-methyl-4-phenylcyclohexyl)-20-(4-phenylphenyl)-14,31-dioxaoctacyclo[16.16.0.02,15.04,13.05,10.019,32.021,30.022,27]tetratriaconta-1(18),2(15),4(13),5(10),6,8,11,16,19(32),21(30),22(27),23,25,28,33-pentadecaene-8,25-diol
CID 134218820
2-[4-[(1S,3R,12R,15S)-7-hydroxy-20-iodo-2-pentacyclo[13.8.0.03,12.04,9.018,23]tricosa-5,7,9,17,19,21-hexaenyl]phenyl]-19-methyl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaen-7-ol
CID 90222072
7,19-diisocyanato-2-(4-phenylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 134256674
2-(4-bromophenyl)-7-N,19-N-bis(2-hydroxyethyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-dicarboxamide
CID 71520851

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The IUPAC name of 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol (CID 145446897) is 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The canonical SMILES for 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is Oc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
The InChIKey is FXCISZZSNRRWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O4/c28-18-5-1-15(2-6-18)25-26-21-9-7-19(29)13-16(21)3-11-23(26)31-24-12-4-17-14-20(30)8-10-22(17)27(24)25/h1-14,25,28-30H.
What are the key properties of 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol?
2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol has a molecular weight of 406.44 g/mol, XLogP of 6.40, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-7,19-diol is sourced from PubChem (CID 145446897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).