6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene

C40H33F3O5S — CID 159795840

IUPAC6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene
SMILESCC.CC(C)c1ccc(SC(F)(F)F)cc1.O=C1OC2(c3ccccc31)c1ccc3ccc(O)cc3c1Oc1c2ccc2ccc(O)cc12
InChIInChI=1S/C28H16O5.C10H11F3S.C2H6/c29-17-9-5-15-7-11-23-25(20(15)13-17)32-26-21-14-18(30)10-6-16(21)8-12-24(26)28(23)22-4-2-1-3-19(22)27(31)33-28;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-2/h1-14,29-30H;3-7H,1-2H3;1-2H3
InChIKeyNJDXBBKPQYHQKZ-UHFFFAOYSA-N
MW682.76 g/mol
LogP11.42
Rot. Bonds2

About 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene

6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene (PubChem CID 159795840) has the molecular formula C40H33F3O5S and a molecular weight of 682.76 g/mol. Its IUPAC name is 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene
PubChem CID159795840
Molecular FormulaC40H33F3O5S
Molecular Weight682.76 g/mol
Exact Mass682.20
IUPAC Name6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene
SMILESCC.CC(C)c1ccc(SC(F)(F)F)cc1.O=C1OC2(c3ccccc31)c1ccc3ccc(O)cc3c1Oc1c2ccc2ccc(O)cc12
InChIInChI=1S/C28H16O5.C10H11F3S.C2H6/c29-17-9-5-15-7-11-23-25(20(15)13-17)32-26-21-14-18(30)10-6-16(21)8-12-24(26)28(23)22-4-2-1-3-19(22)27(31)33-28;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-2/h1-14,29-30H;3-7H,1-2H3;1-2H3
InChIKeyNJDXBBKPQYHQKZ-UHFFFAOYSA-N
XLogP11.42
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene (CID 159795840) is 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene is CC.CC(C)c1ccc(SC(F)(F)F)cc1.O=C1OC2(c3ccccc31)c1ccc3ccc(O)cc3c1Oc1c2ccc2ccc(O)cc12.
What is the InChIKey of 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is NJDXBBKPQYHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O5.C10H11F3S.C2H6/c29-17-9-5-15-7-11-23-25(20(15)13-17)32-26-21-14-18(30)10-6-16(21)8-12-24(26)28(23)22-4-2-1-3-19(22)27(31)33-28;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-2/h1-14,29-30H;3-7H,1-2H3;1-2H3.
What are the key properties of 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene?
6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 682.76 g/mol, XLogP of 11.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6',20'-dihydroxyspiro[2-benzofuran-3,13'-2-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]-1-one;ethane;1-propan-2-yl-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 159795840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).