[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol

C50H50O5S — CID 90337875

IUPAC[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc(Sc6ccc(CO)cc6C)c(OC)cc5c3O2)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C50H50O5S/c1-32-28-33(31-51)14-23-44(32)56-45-30-40-41(29-43(45)54-4)48-39(47-46(40)38-12-8-9-13-42(38)49(47)25-10-6-5-7-11-26-49)24-27-50(55-48,34-15-19-36(52-2)20-16-34)35-17-21-37(53-3)22-18-35/h8-9,12-23,28-30,51H,5-7,10-11,24-27,31H2,1-4H3
InChIKeyBKDMHXTYOYLAEF-UHFFFAOYSA-N
MW763.01 g/mol
LogP12.10
Rot. Bonds8

About [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol

[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol (PubChem CID 90337875) has the molecular formula C50H50O5S and a molecular weight of 763.01 g/mol. Its IUPAC name is [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol.

Molecular Properties

Compound Name[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol
PubChem CID90337875
Molecular FormulaC50H50O5S
Molecular Weight763.01 g/mol
Exact Mass762.34
IUPAC Name[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc(Sc6ccc(CO)cc6C)c(OC)cc5c3O2)-c2ccccc2C42CCCCCCC2)cc1
InChIInChI=1S/C50H50O5S/c1-32-28-33(31-51)14-23-44(32)56-45-30-40-41(29-43(45)54-4)48-39(47-46(40)38-12-8-9-13-42(38)49(47)25-10-6-5-7-11-26-49)24-27-50(55-48,34-15-19-36(52-2)20-16-34)35-17-21-37(53-3)22-18-35/h8-9,12-23,28-30,51H,5-7,10-11,24-27,31H2,1-4H3
InChIKeyBKDMHXTYOYLAEF-UHFFFAOYSA-N
XLogP12.10
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.01
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol?
The IUPAC name of [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol (CID 90337875) is [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol.
What is the SMILES notation for [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol?
The canonical SMILES for [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol is COc1ccc(C2(c3ccc(OC)cc3)CCc3c4c(c5cc(Sc6ccc(CO)cc6C)c(OC)cc5c3O2)-c2ccccc2C42CCCCCCC2)cc1.
What is the InChIKey of [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol?
The InChIKey is BKDMHXTYOYLAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50O5S/c1-32-28-33(31-51)14-23-44(32)56-45-30-40-41(29-43(45)54-4)48-39(47-46(40)38-12-8-9-13-42(38)49(47)25-10-6-5-7-11-26-49)24-27-50(55-48,34-15-19-36(52-2)20-16-34)35-17-21-37(53-3)22-18-35/h8-9,12-23,28-30,51H,5-7,10-11,24-27,31H2,1-4H3.
What are the key properties of [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol?
[4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol has a molecular weight of 763.01 g/mol, XLogP of 12.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-methoxy-5,5-bis(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaene-21,1'-cyclooctane]-11-yl]sulfanyl-3-methylphenyl]methanol is sourced from PubChem (CID 90337875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).