(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

C44H46O5S — CID 177488718

IUPAC(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
SMILESCc1cccc(C)c1S[C@@H]1O[C@@H]2COCc3ccccc3CCc3ccccc3CO[C@H]([C@H]1OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C44H46O5S/c1-31-14-13-15-32(2)43(31)50-44-42(47-27-34-18-7-4-8-19-34)41-40(46-26-33-16-5-3-6-17-33)39(49-44)30-45-28-37-22-11-9-20-35(37)24-25-36-21-10-12-23-38(36)29-48-41/h3-23,39-42,44H,24-30H2,1-2H3/t39-,40-,41+,42-,44+/m1/s1
InChIKeyQGPXQXOTWQKHJB-ILGQZQAUSA-N
MW686.91 g/mol
LogP9.19
Rot. Bonds8

About (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

(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 (PubChem CID 177488718) has the molecular formula C44H46O5S and a molecular weight of 686.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177488718
Molecular FormulaC44H46O5S
Molecular Weight686.91 g/mol
Exact Mass686.31
IUPAC Name(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
SMILESCc1cccc(C)c1S[C@@H]1O[C@@H]2COCc3ccccc3CCc3ccccc3CO[C@H]([C@H]1OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C44H46O5S/c1-31-14-13-15-32(2)43(31)50-44-42(47-27-34-18-7-4-8-19-34)41-40(46-26-33-16-5-3-6-17-33)39(49-44)30-45-28-37-22-11-9-20-35(37)24-25-36-21-10-12-23-38(36)29-48-41/h3-23,39-42,44H,24-30H2,1-2H3/t39-,40-,41+,42-,44+/m1/s1
InChIKeyQGPXQXOTWQKHJB-ILGQZQAUSA-N
XLogP9.19
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.91
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
19-butyl-20,21-bis(phenylmethoxy)-2,15,18-trioxatetracyclo[15.3.1.04,13.06,11]henicosa-4,6,8,10,12-pentaene
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(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
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(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
CID 53342934
CID 53342934
(4aR,6R,7S,8S,8aR)-6-(4-methylphenyl)sulfanyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102574503
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
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(1R,2R,3R,4S)-3-fluoro-4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384779
(6S,8S,8aS)-6-(5-tert-butyl-2-methylphenyl)sulfanyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 90276839

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1S[C@@H]1O[C@@H]2COCc3ccccc3CCc3ccccc3CO[C@H]([C@H]1OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is QGPXQXOTWQKHJB-ILGQZQAUSA-N. The full InChI is InChI=1S/C44H46O5S/c1-31-14-13-15-32(2)43(31)50-44-42(47-27-34-18-7-4-8-19-34)41-40(46-26-33-16-5-3-6-17-33)39(49-44)30-45-28-37-22-11-9-20-35(37)24-25-36-21-10-12-23-38(36)29-48-41/h3-23,39-42,44H,24-30H2,1-2H3/t39-,40-,41+,42-,44+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.91 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177488718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).