(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one

C31H41NO8 — CID 10940666

IUPAC(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCCC1(CC)OC[C@H]([C@@H](C[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCc2ccc(OC)cc2)O1
InChIInChI=1S/C31H41NO8/c1-5-31(6-2)39-20-28(40-31)27(37-18-23-12-14-25(36-4)15-13-23)17-26(33)21(3)29(34)32-24(19-38-30(32)35)16-22-10-8-7-9-11-22/h7-15,21,24,26-28,33H,5-6,16-20H2,1-4H3/t21-,24-,26+,27-,28-/m1/s1
InChIKeyIZMUNGUHCHAUCV-XHRNDARMSA-N
MW555.67 g/mol
LogP4.49
Rot. Bonds13

About (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 10940666) has the molecular formula C31H41NO8 and a molecular weight of 555.67 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID10940666
Molecular FormulaC31H41NO8
Molecular Weight555.67 g/mol
Exact Mass555.28
IUPAC Name(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCCC1(CC)OC[C@H]([C@@H](C[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCc2ccc(OC)cc2)O1
InChIInChI=1S/C31H41NO8/c1-5-31(6-2)39-20-28(40-31)27(37-18-23-12-14-25(36-4)15-13-23)17-26(33)21(3)29(34)32-24(19-38-30(32)35)16-22-10-8-7-9-11-22/h7-15,21,24,26-28,33H,5-6,16-20H2,1-4H3/t21-,24-,26+,27-,28-/m1/s1
InChIKeyIZMUNGUHCHAUCV-XHRNDARMSA-N
XLogP4.49
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one (CID 10940666) is (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one is CCC1(CC)OC[C@H]([C@@H](C[C@H](O)[C@@H](C)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)OCc2ccc(OC)cc2)O1.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is IZMUNGUHCHAUCV-XHRNDARMSA-N. The full InChI is InChI=1S/C31H41NO8/c1-5-31(6-2)39-20-28(40-31)27(37-18-23-12-14-25(36-4)15-13-23)17-26(33)21(3)29(34)32-24(19-38-30(32)35)16-22-10-8-7-9-11-22/h7-15,21,24,26-28,33H,5-6,16-20H2,1-4H3/t21-,24-,26+,27-,28-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 555.67 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S,5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10940666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).