(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H37NO7 — CID 10716757

IUPAC(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)CCC(=O)N2C(=O)OC[C@@H]2C(C)C)O1
InChIInChI=1S/C21H37NO7/c1-7-21(8-2)28-12-17(29-21)19(27-13-25-6)15(5)9-10-18(23)22-16(14(3)4)11-26-20(22)24/h14-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-/m0/s1
InChIKeyZZELJVPBFWLRNW-FAJBIJEISA-N
MW415.53 g/mol
LogP3.33
Rot. Bonds11

About (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10716757) has the molecular formula C21H37NO7 and a molecular weight of 415.53 g/mol. Its IUPAC name is (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10716757
Molecular FormulaC21H37NO7
Molecular Weight415.53 g/mol
Exact Mass415.26
IUPAC Name(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)CCC(=O)N2C(=O)OC[C@@H]2C(C)C)O1
InChIInChI=1S/C21H37NO7/c1-7-21(8-2)28-12-17(29-21)19(27-13-25-6)15(5)9-10-18(23)22-16(14(3)4)11-26-20(22)24/h14-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-/m0/s1
InChIKeyZZELJVPBFWLRNW-FAJBIJEISA-N
XLogP3.33
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(2R,4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102443691
{5(R)-methyl-3(S)-[2-(2-methyl-[1,3]dioxolan-2-yl)-ethyl]-2-oxo-pyrrolidin-1-yl}-acetic acid ethyl ester
CID 53687702
Ethyl 2-[5-methyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-oxopyrrolidin-1-yl]acetate
CID 70226581
(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10593757
(4S)-3-[(2S,4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-2,4-dimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10646255
(4S)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11279352
(4S)-3-[(3S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11772275
tert-butyl (2R,3R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 23256024
(4R)-3-[(3R)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069983
(4R)-3-[(3S)-4-(2-ethyl-1,3-dioxolan-2-yl)-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101069984
(4S)-3-[(4S,5R,6R)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101565137
(4S)-3-[(4S,5R,6S)-5-(methoxymethoxy)-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101565138

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10716757) is (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)CCC(=O)N2C(=O)OC[C@@H]2C(C)C)O1.
What is the InChIKey of (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is ZZELJVPBFWLRNW-FAJBIJEISA-N. The full InChI is InChI=1S/C21H37NO7/c1-7-21(8-2)28-12-17(29-21)19(27-13-25-6)15(5)9-10-18(23)22-16(14(3)4)11-26-20(22)24/h14-17,19H,7-13H2,1-6H3/t15-,16+,17+,19-/m0/s1.
What are the key properties of (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(4S,5S)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10716757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).