21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol

C33H34O5S2 — CID 134842898

IUPAC21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol
SMILESOC1Cc2c(ccc3cc4c(cc23)OCCSCCOCCSCCO4)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O5S2/c34-32-23-28-27-22-31-30(36-15-19-39-17-13-35-14-18-40-20-16-37-31)21-24(27)11-12-29(28)38-33(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,21-22,32,34H,13-20,23H2
InChIKeyHWDHDXDZJKFJIH-UHFFFAOYSA-N
MW574.76 g/mol
LogP6.33
Rot. Bonds2

About 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol

21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol (PubChem CID 134842898) has the molecular formula C33H34O5S2 and a molecular weight of 574.76 g/mol. Its IUPAC name is 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol.

Molecular Properties

Compound Name21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol
PubChem CID134842898
Molecular FormulaC33H34O5S2
Molecular Weight574.76 g/mol
Exact Mass574.18
IUPAC Name21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol
SMILESOC1Cc2c(ccc3cc4c(cc23)OCCSCCOCCSCCO4)OC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34O5S2/c34-32-23-28-27-22-31-30(36-15-19-39-17-13-35-14-18-40-20-16-37-31)21-24(27)11-12-29(28)38-33(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,21-22,32,34H,13-20,23H2
InChIKeyHWDHDXDZJKFJIH-UHFFFAOYSA-N
XLogP6.33
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.76
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol with MolForge

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Related Compounds

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CID 117946675
4-benzylsulfanyl-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
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Frequently Asked Questions

What is the IUPAC name of 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol?
The IUPAC name of 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol (CID 134842898) is 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol.
What is the SMILES notation for 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol?
The canonical SMILES for 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol is OC1Cc2c(ccc3cc4c(cc23)OCCSCCOCCSCCO4)OC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol?
The InChIKey is HWDHDXDZJKFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O5S2/c34-32-23-28-27-22-31-30(36-15-19-39-17-13-35-14-18-40-20-16-37-31)21-24(27)11-12-29(28)38-33(32,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-12,21-22,32,34H,13-20,23H2.
What are the key properties of 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol?
21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol has a molecular weight of 574.76 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-diphenyl-2,8,14,22-tetraoxa-5,11-dithiatetracyclo[13.12.0.017,26.018,23]heptacosa-1(15),16,18(23),24,26-pentaen-20-ol is sourced from PubChem (CID 134842898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).