6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one

C17H20O5 — CID 161337991

IUPAC6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one
SMILESCc1c(C[C@H](C)[C@]2(C)CCC(=O)O2)c(O)cc2c1COC2=O
InChIInChI=1S/C17H20O5/c1-9(17(3)5-4-15(19)22-17)6-11-10(2)13-8-21-16(20)12(13)7-14(11)18/h7,9,18H,4-6,8H2,1-3H3/t9-,17-/m0/s1
InChIKeyGOXSIUHAMPHCOS-XYZCENFISA-N
MW304.34 g/mol
LogP2.65
Rot. Bonds3

About 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one

6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one (PubChem CID 161337991) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one
PubChem CID161337991
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one
SMILESCc1c(C[C@H](C)[C@]2(C)CCC(=O)O2)c(O)cc2c1COC2=O
InChIInChI=1S/C17H20O5/c1-9(17(3)5-4-15(19)22-17)6-11-10(2)13-8-21-16(20)12(13)7-14(11)18/h7,9,18H,4-6,8H2,1-3H3/t9-,17-/m0/s1
InChIKeyGOXSIUHAMPHCOS-XYZCENFISA-N
XLogP2.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one (CID 161337991) is 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one is Cc1c(C[C@H](C)[C@]2(C)CCC(=O)O2)c(O)cc2c1COC2=O.
What is the InChIKey of 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one?
The InChIKey is GOXSIUHAMPHCOS-XYZCENFISA-N. The full InChI is InChI=1S/C17H20O5/c1-9(17(3)5-4-15(19)22-17)6-11-10(2)13-8-21-16(20)12(13)7-14(11)18/h7,9,18H,4-6,8H2,1-3H3/t9-,17-/m0/s1.
What are the key properties of 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one?
6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one has a molecular weight of 304.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-5-[(2S)-2-[(2S)-2-methyl-5-oxooxolan-2-yl]propyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 161337991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).