(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one

C20H28O6 — CID 101060939

IUPAC(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C20H28O6/c1-18(2)23-12-15(24-18)17-16(25-19(3,4)26-17)14(21)11-20(5,22)13-9-7-6-8-10-13/h6-10,15-17,22H,11-12H2,1-5H3/t15-,16-,17-,20+/m0/s1
InChIKeyOHAOJLQAUXRRHT-OGNFBWPZSA-N
MW364.44 g/mol
LogP2.52
Rot. Bonds5

About (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one

(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one (PubChem CID 101060939) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one
PubChem CID101060939
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one
SMILESCC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@](C)(O)c2ccccc2)O1
InChIInChI=1S/C20H28O6/c1-18(2)23-12-15(24-18)17-16(25-19(3,4)26-17)14(21)11-20(5,22)13-9-7-6-8-10-13/h6-10,15-17,22H,11-12H2,1-5H3/t15-,16-,17-,20+/m0/s1
InChIKeyOHAOJLQAUXRRHT-OGNFBWPZSA-N
XLogP2.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one?
The IUPAC name of (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one (CID 101060939) is (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one.
What is the SMILES notation for (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one?
The canonical SMILES for (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one is CC1(C)OC[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C[C@@](C)(O)c2ccccc2)O1.
What is the InChIKey of (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one?
The InChIKey is OHAOJLQAUXRRHT-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H28O6/c1-18(2)23-12-15(24-18)17-16(25-19(3,4)26-17)14(21)11-20(5,22)13-9-7-6-8-10-13/h6-10,15-17,22H,11-12H2,1-5H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one?
(3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one has a molecular weight of 364.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-phenylbutan-1-one is sourced from PubChem (CID 101060939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).