2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

C17H20O7 — CID 70004536

IUPAC2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@@H](C)[C@]1(O)C(C)=O
InChIInChI=1S/C17H20O7/c1-9-15(14(21)13(20)12-7-5-4-6-8-12)24-17(23,11(3)19)16(9,22)10(2)18/h4-9,14-15,21-23H,1-3H3/t9-,14?,15+,16+,17+/m1/s1
InChIKeyDVISJILVEZQTSY-VKBWEWOOSA-N
MW336.34 g/mol
LogP-0.14
Rot. Bonds5

About 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone

2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (PubChem CID 70004536) has the molecular formula C17H20O7 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
PubChem CID70004536
Molecular FormulaC17H20O7
Molecular Weight336.34 g/mol
Exact Mass336.12
IUPAC Name2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone
SMILESCC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@@H](C)[C@]1(O)C(C)=O
InChIInChI=1S/C17H20O7/c1-9-15(14(21)13(20)12-7-5-4-6-8-12)24-17(23,11(3)19)16(9,22)10(2)18/h4-9,14-15,21-23H,1-3H3/t9-,14?,15+,16+,17+/m1/s1
InChIKeyDVISJILVEZQTSY-VKBWEWOOSA-N
XLogP-0.14
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The IUPAC name of 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone (CID 70004536) is 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The canonical SMILES for 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is CC(=O)[C@]1(O)O[C@H](C(O)C(=O)c2ccccc2)[C@@H](C)[C@]1(O)C(C)=O.
What is the InChIKey of 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
The InChIKey is DVISJILVEZQTSY-VKBWEWOOSA-N. The full InChI is InChI=1S/C17H20O7/c1-9-15(14(21)13(20)12-7-5-4-6-8-12)24-17(23,11(3)19)16(9,22)10(2)18/h4-9,14-15,21-23H,1-3H3/t9-,14?,15+,16+,17+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone?
2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone has a molecular weight of 336.34 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-4,5-diacetyl-4,5-dihydroxy-3-methyloxolan-2-yl]-2-hydroxy-1-phenylethanone is sourced from PubChem (CID 70004536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).