3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione

C25H28O6S — CID 70121292

IUPAC3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione
SMILESCC[C@H](Cc1ccccc1)C1OC(=O)C(C(c2ccc([C@@H](O)CO)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C25H28O6S/c1-2-15(12-14-6-4-3-5-7-14)24-23(29)22(28)21(25(30)31-24)20(16-8-9-16)19-11-10-18(32-19)17(27)13-26/h3-7,10-11,15-17,20,24,26-28H,2,8-9,12-13H2,1H3/t15-,17+,20?,24?/m1/s1
InChIKeyNOIVZGPCUOXGSZ-SUJTXLDWSA-N
MW456.56 g/mol
LogP3.84
Rot. Bonds9

About 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione

3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione (PubChem CID 70121292) has the molecular formula C25H28O6S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione
PubChem CID70121292
Molecular FormulaC25H28O6S
Molecular Weight456.56 g/mol
Exact Mass456.16
IUPAC Name3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione
SMILESCC[C@H](Cc1ccccc1)C1OC(=O)C(C(c2ccc([C@@H](O)CO)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C25H28O6S/c1-2-15(12-14-6-4-3-5-7-14)24-23(29)22(28)21(25(30)31-24)20(16-8-9-16)19-11-10-18(32-19)17(27)13-26/h3-7,10-11,15-17,20,24,26-28H,2,8-9,12-13H2,1H3/t15-,17+,20?,24?/m1/s1
InChIKeyNOIVZGPCUOXGSZ-SUJTXLDWSA-N
XLogP3.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione?
The IUPAC name of 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione (CID 70121292) is 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione?
The canonical SMILES for 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione is CC[C@H](Cc1ccccc1)C1OC(=O)C(C(c2ccc([C@@H](O)CO)s2)C2CC2)=C(O)C1=O.
What is the InChIKey of 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione?
The InChIKey is NOIVZGPCUOXGSZ-SUJTXLDWSA-N. The full InChI is InChI=1S/C25H28O6S/c1-2-15(12-14-6-4-3-5-7-14)24-23(29)22(28)21(25(30)31-24)20(16-8-9-16)19-11-10-18(32-19)17(27)13-26/h3-7,10-11,15-17,20,24,26-28H,2,8-9,12-13H2,1H3/t15-,17+,20?,24?/m1/s1.
What are the key properties of 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione?
3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione has a molecular weight of 456.56 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2,5-dione is sourced from PubChem (CID 70121292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).