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

C25H28O5S — CID 54738525

IUPAC3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
SMILESCC[C@H](Cc1ccccc1)c1cc(O)c(C(c2ccc([C@@H](O)CO)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H28O5S/c1-2-16(12-15-6-4-3-5-7-15)20-13-18(27)24(25(29)30-20)23(17-8-9-17)22-11-10-21(31-22)19(28)14-26/h3-7,10-11,13,16-17,19,23,26-28H,2,8-9,12,14H2,1H3/t16-,19+,23?/m1/s1
InChIKeyRTFQVDHINRDNIR-LMMMUBRJSA-N
MW440.56 g/mol
LogP4.71
Rot. Bonds9

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

3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one (PubChem CID 54738525) has the molecular formula C25H28O5S and a molecular weight of 440.56 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-one.

Molecular Properties

Compound Name3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
PubChem CID54738525
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one
SMILESCC[C@H](Cc1ccccc1)c1cc(O)c(C(c2ccc([C@@H](O)CO)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H28O5S/c1-2-16(12-15-6-4-3-5-7-15)20-13-18(27)24(25(29)30-20)23(17-8-9-17)22-11-10-21(31-22)19(28)14-26/h3-7,10-11,13,16-17,19,23,26-28H,2,8-9,12,14H2,1H3/t16-,19+,23?/m1/s1
InChIKeyRTFQVDHINRDNIR-LMMMUBRJSA-N
XLogP4.71
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-one?
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-one (CID 54738525) is 3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one.
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-one?
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-one is CC[C@H](Cc1ccccc1)c1cc(O)c(C(c2ccc([C@@H](O)CO)s2)C2CC2)c(=O)o1.
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-one?
The InChIKey is RTFQVDHINRDNIR-LMMMUBRJSA-N. The full InChI is InChI=1S/C25H28O5S/c1-2-16(12-15-6-4-3-5-7-15)20-13-18(27)24(25(29)30-20)23(17-8-9-17)22-11-10-21(31-22)19(28)14-26/h3-7,10-11,13,16-17,19,23,26-28H,2,8-9,12,14H2,1H3/t16-,19+,23?/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-one?
3-[cyclopropyl-[5-[(1S)-1,2-dihydroxyethyl]thiophen-2-yl]methyl]-4-hydroxy-6-[(2R)-1-phenylbutan-2-yl]pyran-2-one has a molecular weight of 440.56 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-one is sourced from PubChem (CID 54738525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).