(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one

C18H20O8 — CID 28952075

IUPAC(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
SMILESCOc1ccc(C(=O)COC2=C(O)C(=O)O[C@H]2[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H20O8/c1-18(2)24-9-13(26-18)15-16(14(20)17(21)25-15)23-8-12(19)10-4-6-11(22-3)7-5-10/h4-7,13,15,20H,8-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyUDWAYAMTSKEKEI-ZFWWWQNUSA-N
MW364.35 g/mol
LogP1.74
Rot. Bonds6

About (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one

(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one (PubChem CID 28952075) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
PubChem CID28952075
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
SMILESCOc1ccc(C(=O)COC2=C(O)C(=O)O[C@H]2[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C18H20O8/c1-18(2)24-9-13(26-18)15-16(14(20)17(21)25-15)23-8-12(19)10-4-6-11(22-3)7-5-10/h4-7,13,15,20H,8-9H2,1-3H3/t13-,15-/m0/s1
InChIKeyUDWAYAMTSKEKEI-ZFWWWQNUSA-N
XLogP1.74
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one (CID 28952075) is (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one is COc1ccc(C(=O)COC2=C(O)C(=O)O[C@H]2[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one?
The InChIKey is UDWAYAMTSKEKEI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H20O8/c1-18(2)24-9-13(26-18)15-16(14(20)17(21)25-15)23-8-12(19)10-4-6-11(22-3)7-5-10/h4-7,13,15,20H,8-9H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one?
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one has a molecular weight of 364.35 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one is sourced from PubChem (CID 28952075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).