2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate

C38H53FO7S3 — CID 123544586

IUPAC2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1cc(OS(=O)(=O)F)cc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H53FO7S3/c1-35(2,37-18-24-9-25(19-37)11-26(10-24)20-37)44-33(40)5-7-47-31-15-30(46-49(39,42)43)16-32(17-31)48-8-6-34(41)45-36(3,4)38-21-27-12-28(22-38)14-29(13-27)23-38/h15-17,24-29H,5-14,18-23H2,1-4H3
InChIKeySWBASMZYVZWPDX-UHFFFAOYSA-N
MW737.03 g/mol
LogP9.32
Rot. Bonds14

About 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate

2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate (PubChem CID 123544586) has the molecular formula C38H53FO7S3 and a molecular weight of 737.03 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate
PubChem CID123544586
Molecular FormulaC38H53FO7S3
Molecular Weight737.03 g/mol
Exact Mass736.29
IUPAC Name2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate
SMILESCC(C)(OC(=O)CCSc1cc(OS(=O)(=O)F)cc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H53FO7S3/c1-35(2,37-18-24-9-25(19-37)11-26(10-24)20-37)44-33(40)5-7-47-31-15-30(46-49(39,42)43)16-32(17-31)48-8-6-34(41)45-36(3,4)38-21-27-12-28(22-38)14-29(13-27)23-38/h15-17,24-29H,5-14,18-23H2,1-4H3
InChIKeySWBASMZYVZWPDX-UHFFFAOYSA-N
XLogP9.32
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.03
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate (CID 123544586) is 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate is CC(C)(OC(=O)CCSc1cc(OS(=O)(=O)F)cc(SCCC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate?
The InChIKey is SWBASMZYVZWPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53FO7S3/c1-35(2,37-18-24-9-25(19-37)11-26(10-24)20-37)44-33(40)5-7-47-31-15-30(46-49(39,42)43)16-32(17-31)48-8-6-34(41)45-36(3,4)38-21-27-12-28(22-38)14-29(13-27)23-38/h15-17,24-29H,5-14,18-23H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate?
2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate has a molecular weight of 737.03 g/mol, XLogP of 9.32, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 3-[3-[3-[2-(1-adamantyl)propan-2-yloxy]-3-oxopropyl]sulfanyl-5-fluorosulfonyloxyphenyl]sulfanylpropanoate is sourced from PubChem (CID 123544586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).