(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

C22H39NO7 — CID 10646255

IUPAC(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
SMILESCCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)C[C@H](C)C(=O)N2C(=O)OC[C@@H]2C(C)C)O1
InChIInChI=1S/C22H39NO7/c1-8-22(9-2)29-12-18(30-22)19(28-13-26-7)15(5)10-16(6)20(24)23-17(14(3)4)11-27-21(23)25/h14-19H,8-13H2,1-7H3/t15-,16-,17+,18+,19-/m0/s1
InChIKeySEIZLDUISWKDJM-QTMHVTGLSA-N
MW429.55 g/mol
LogP3.57
Rot. Bonds11

About (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

(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 (PubChem CID 10646255) has the molecular formula C22H39NO7 and a molecular weight of 429.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10646255
Molecular FormulaC22H39NO7
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC Name(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
SMILESCCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)C[C@H](C)C(=O)N2C(=O)OC[C@@H]2C(C)C)O1
InChIInChI=1S/C22H39NO7/c1-8-22(9-2)29-12-18(30-22)19(28-13-26-7)15(5)10-16(6)20(24)23-17(14(3)4)11-27-21(23)25/h14-19H,8-13H2,1-7H3/t15-,16-,17+,18+,19-/m0/s1
InChIKeySEIZLDUISWKDJM-QTMHVTGLSA-N
XLogP3.57
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.57
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
3-[2-Ethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoyl]-1,3-oxazolidin-2-one
CID 141955097
(3S,5S)-1-[methoxy-[(2-methylpropan-2-yl)oxy]methyl]-5-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylpyrrolidin-2-one
CID 145485115
(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-[(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
tert-butyl (2R,3R)-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-trimethylsilyloxymethyl]-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 23256024
(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
3-[3-(1-Ethoxyethoxy)-3-(3-ethyl-2-methyloxiran-2-yl)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163052449
(4S)-3-[(2R,3R)-3-(1-ethoxyethoxy)-3-[(2S,3R)-3-ethyl-2-methyloxiran-2-yl]-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163052450
3-[3-(3-Ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163055097
(4S)-3-[(2R,3R)-3-(3-ethyl-2-methyloxiran-2-yl)-3-(methoxymethoxy)-2-methylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163055098

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(CC)OC[C@H]([C@@H](OCOC)[C@@H](C)C[C@H](C)C(=O)N2C(=O)OC[C@@H]2C(C)C)O1.
What is the InChIKey of (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?
The InChIKey is SEIZLDUISWKDJM-QTMHVTGLSA-N. The full InChI is InChI=1S/C22H39NO7/c1-8-22(9-2)29-12-18(30-22)19(28-13-26-7)15(5)10-16(6)20(24)23-17(14(3)4)11-27-21(23)25/h14-19H,8-13H2,1-7H3/t15-,16-,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 429.55 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10646255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).