19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene

C36H40O5 — CID 143848100

IUPAC19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
SMILESCCCCC1OC2COCc3cc4ccccc4cc3COC(C1OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C36H40O5/c1-2-3-18-32-34(38-21-26-12-6-4-7-13-26)36-35(39-22-27-14-8-5-9-15-27)33(41-32)25-37-23-30-19-28-16-10-11-17-29(28)20-31(30)24-40-36/h4-17,19-20,32-36H,2-3,18,21-25H2,1H3
InChIKeyBGMGVUJUVNJUHB-UHFFFAOYSA-N
MW552.71 g/mol
LogP7.38
Rot. Bonds9

About 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene

19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene (PubChem CID 143848100) has the molecular formula C36H40O5 and a molecular weight of 552.71 g/mol. Its IUPAC name is 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene.

Molecular Properties

Compound Name19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
PubChem CID143848100
Molecular FormulaC36H40O5
Molecular Weight552.71 g/mol
Exact Mass552.29
IUPAC Name19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
SMILESCCCCC1OC2COCc3cc4ccccc4cc3COC(C1OCc1ccccc1)C2OCc1ccccc1
InChIInChI=1S/C36H40O5/c1-2-3-18-32-34(38-21-26-12-6-4-7-13-26)36-35(39-22-27-14-8-5-9-15-27)33(41-32)25-37-23-30-19-28-16-10-11-17-29(28)20-31(30)24-40-36/h4-17,19-20,32-36H,2-3,18,21-25H2,1H3
InChIKeyBGMGVUJUVNJUHB-UHFFFAOYSA-N
XLogP7.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene with MolForge

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Related Compounds

(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90727270
(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
CID 68781201
(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90947538
(1S,21R,23S,24R,25R)-23-(2,6-dimethylphenyl)sulfanyl-24,25-bis(phenylmethoxy)-2,19,22-trioxatetracyclo[19.3.1.04,9.012,17]pentacosa-4,6,8,12,14,16-hexaene
CID 177488718
(3S,6S)-3-dodecyl-6-methoxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptane
CID 102428131
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
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CID 10626542
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CID 70384779
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CID 70592950
(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
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Frequently Asked Questions

What is the IUPAC name of 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The IUPAC name of 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene (CID 143848100) is 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene.
What is the SMILES notation for 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The canonical SMILES for 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene is CCCCC1OC2COCc3cc4ccccc4cc3COC(C1OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
The InChIKey is BGMGVUJUVNJUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O5/c1-2-3-18-32-34(38-21-26-12-6-4-7-13-26)36-35(39-22-27-14-8-5-9-15-27)33(41-32)25-37-23-30-19-28-16-10-11-17-29(28)20-31(30)24-40-36/h4-17,19-20,32-36H,2-3,18,21-25H2,1H3.
What are the key properties of 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene?
19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene has a molecular weight of 552.71 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene is sourced from PubChem (CID 143848100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).