21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol

C38H36O4 — CID 166731011

IUPAC21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol
SMILESCCCCC1(O)c2ccccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C38H36O4/c1-4-5-20-38(39)31-19-13-12-18-27(31)34-28-21-32(40-2)33(41-3)22-29(28)36-30(35(34)38)23-37(24-42-36,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21-22,39H,4-5,20,23-24H2,1-3H3
InChIKeyJECXFIFJZOERLS-UHFFFAOYSA-N
MW556.70 g/mol
LogP8.18
Rot. Bonds7

About 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol

21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol (PubChem CID 166731011) has the molecular formula C38H36O4 and a molecular weight of 556.70 g/mol. Its IUPAC name is 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol.

Molecular Properties

Compound Name21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol
PubChem CID166731011
Molecular FormulaC38H36O4
Molecular Weight556.70 g/mol
Exact Mass556.26
IUPAC Name21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol
SMILESCCCCC1(O)c2ccccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OCC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C38H36O4/c1-4-5-20-38(39)31-19-13-12-18-27(31)34-28-21-32(40-2)33(41-3)22-29(28)36-30(35(34)38)23-37(24-42-36,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21-22,39H,4-5,20,23-24H2,1-3H3
InChIKeyJECXFIFJZOERLS-UHFFFAOYSA-N
XLogP8.18
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-3-methoxy-2-morpholin-4-ylbenzo[c]fluorene-5,7-diol
CID 68841390
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
[4-[4-[21-ethyl-21-hydroxy-10-methoxy-5-phenyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-hexylbenzoate
CID 87229325
13-butyl-18-[4-(2,6-dimethylpiperidin-1-yl)phenyl]-23-methoxy-18-phenyl-19-oxa-9-thiahexacyclo[12.12.0.02,7.08,12.015,20.021,26]hexacosa-1(14),2,4,6,8(12),10,15(20),16,21(26),22,24-undecaen-13-ol
CID 59480268
7,7-diethyl-2,3-dimethoxybenzo[c]fluoren-5-ol
CID 170317987
21-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 68870387
2,3-dimethoxy-7-(trifluoromethyl)benzo[c]fluorene-5,7-diol
CID 67228250
21,21-diethyl-18-fluoro-10,11-dimethoxy-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403293
[4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 87229130
21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol
CID 67957417
21-ethyl-3-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 154220179
3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid
CID 68718700

Frequently Asked Questions

What is the IUPAC name of 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol?
The IUPAC name of 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol (CID 166731011) is 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol.
What is the SMILES notation for 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol?
The canonical SMILES for 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol is CCCCC1(O)c2ccccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OCC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol?
The InChIKey is JECXFIFJZOERLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O4/c1-4-5-20-38(39)31-19-13-12-18-27(31)34-28-21-32(40-2)33(41-3)22-29(28)36-30(35(34)38)23-37(24-42-36,25-14-8-6-9-15-25)26-16-10-7-11-17-26/h6-19,21-22,39H,4-5,20,23-24H2,1-3H3.
What are the key properties of 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol?
21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol has a molecular weight of 556.70 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-butyl-10,11-dimethoxy-4,4-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8,10,12,15,17,19-octaen-21-ol is sourced from PubChem (CID 166731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).