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

C32H32O3 — CID 165028803

IUPACethane;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
SMILESCC.CC.Cc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1
InChIInChI=1S/C28H20O3.2C2H6/c1-16-2-4-17(5-3-16)26-27-22-10-8-20(29)14-18(22)6-12-24(27)31-25-13-7-19-15-21(30)9-11-23(19)28(25)26;2*1-2/h2-15,26,29-30H,1H3;2*1-2H3
InChIKeyMHUVAGYUULHSKH-UHFFFAOYSA-N
MW464.61 g/mol
LogP9.05
Rot. Bonds1

About 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

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 (PubChem CID 165028803) has the molecular formula C32H32O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID165028803
Molecular FormulaC32H32O3
Molecular Weight464.61 g/mol
Exact Mass464.24
IUPAC Nameethane;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
SMILESCC.CC.Cc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1
InChIInChI=1S/C28H20O3.2C2H6/c1-16-2-4-17(5-3-16)26-27-22-10-8-20(29)14-18(22)6-12-24(27)31-25-13-7-19-15-21(30)9-11-23(19)28(25)26;2*1-2/h2-15,26,29-30H,1H3;2*1-2H3
InChIKeyMHUVAGYUULHSKH-UHFFFAOYSA-N
XLogP9.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 59.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
12-(4-hydroxyphenyl)-12H-benzo[a]xanthene-3,10-diol
CID 129051407
3-ethenyl-2-(4-hydroxyphenyl)-1-(3-methylphenyl)-1H-benzo[f]chromen-8-ol
CID 134271015
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
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
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-(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
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
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-(5-methylfuran-2-yl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaen-6-ol
CID 135216197
ethyl (1S)-3-amino-1-(4-fluorophenyl)-9-hydroxy-1H-benzo[f]chromene-2-carboxylate
CID 1025841
2-[4-(10-phenylanthracen-9-yl)phenyl]-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 146578133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.Cc1ccc(C2c3c(ccc4cc(O)ccc34)Oc3ccc4cc(O)ccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is MHUVAGYUULHSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O3.2C2H6/c1-16-2-4-17(5-3-16)26-27-22-10-8-20(29)14-18(22)6-12-24(27)31-25-13-7-19-15-21(30)9-11-23(19)28(25)26;2*1-2/h2-15,26,29-30H,1H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 464.61 g/mol, XLogP of 9.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165028803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).