(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H29NO7 — CID 10593757

IUPAC(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOCO[C@H]([C@H](O)CO)[C@@H](C)CCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H29NO7/c1-10(2)12-8-23-16(21)17(12)14(20)6-5-11(3)15(13(19)7-18)24-9-22-4/h10-13,15,18-19H,5-9H2,1-4H3/t11-,12+,13+,15-/m0/s1
InChIKeyRUNLEFWVLRNDOS-JLNYLFASSA-N
MW347.41 g/mol
LogP0.75
Rot. Bonds10

About (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10593757) has the molecular formula C16H29NO7 and a molecular weight of 347.41 g/mol. Its IUPAC name is (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10593757
Molecular FormulaC16H29NO7
Molecular Weight347.41 g/mol
Exact Mass347.19
IUPAC Name(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCOCO[C@H]([C@H](O)CO)[C@@H](C)CCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H29NO7/c1-10(2)12-8-23-16(21)17(12)14(20)6-5-11(3)15(13(19)7-18)24-9-22-4/h10-13,15,18-19H,5-9H2,1-4H3/t11-,12+,13+,15-/m0/s1
InChIKeyRUNLEFWVLRNDOS-JLNYLFASSA-N
XLogP0.75
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
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
(4S)-3-[(2S,4S,5R,6R)-5-hydroxy-2,4,6-trimethyloctanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102443692
(4R)-3-(5-hydroxy-2,4,6-trimethyloctanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58773648
(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-[(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
(4S)-3-[(2S,4S,5R,6S)-3,5-dihydroxy-2,4,6-trimethylnonanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11024356
(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
(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,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10593757) is (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is COCO[C@H]([C@H](O)CO)[C@@H](C)CCC(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RUNLEFWVLRNDOS-JLNYLFASSA-N. The full InChI is InChI=1S/C16H29NO7/c1-10(2)12-8-23-16(21)17(12)14(20)6-5-11(3)15(13(19)7-18)24-9-22-4/h10-13,15,18-19H,5-9H2,1-4H3/t11-,12+,13+,15-/m0/s1.
What are the key properties of (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 347.41 g/mol, XLogP of 0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(4S,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)-4-methylheptanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10593757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).