(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C16H27NO4 — CID 132849567

IUPAC(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](C)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C16H27NO4/c1-10(2)14-16(5,6)21-15(19)17(14)13(18)9-8-11(3)12(4)20-7/h8-12,14H,1-7H3/b9-8+/t11-,12-,14-/m0/s1
InChIKeyWWBINOMFMJVIEC-VFOUYEJOSA-N
MW297.40 g/mol
LogP3.00
Rot. Bonds5

About (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 132849567) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID132849567
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](C)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C16H27NO4/c1-10(2)14-16(5,6)21-15(19)17(14)13(18)9-8-11(3)12(4)20-7/h8-12,14H,1-7H3/b9-8+/t11-,12-,14-/m0/s1
InChIKeyWWBINOMFMJVIEC-VFOUYEJOSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(E,4S,5R)-5-methoxy-5-(4-methoxyphenyl)-4-methylpent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849564
3-[(E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132992429
(4S)-5,5-dimethyl-3-(3-methyl-2-methylidenebutanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367509
(4S)-3-(2-dimethoxyphosphoryl-1-fluorocyclopropanecarbonyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135062504
(4S)-3-[(E,2S,3R)-3-hydroxy-2-methyl-2-phenylmethoxyhex-4-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11188435
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985
3-[(E)-3-nitroprop-2-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 102166389
(4S)-3-[(2S)-2-[(2R)-6-(6-hydroxyhexylidene)-3-oxopyran-2-yl]-2-methoxyacetyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23307597
(4S)-3-[(2R)-2-benzyl-3-(dibenzylamino)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 23583463
5,5-diphenyl-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 5251096
[(2R,3R)-1-[(4R)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-17-hydroxy-2-methyl-1,4,7-trioxoheptadec-5-en-3-yl] acetate
CID 6709405
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 132849567) is (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CO[C@@H](C)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WWBINOMFMJVIEC-VFOUYEJOSA-N. The full InChI is InChI=1S/C16H27NO4/c1-10(2)14-16(5,6)21-15(19)17(14)13(18)9-8-11(3)12(4)20-7/h8-12,14H,1-7H3/b9-8+/t11-,12-,14-/m0/s1.
What are the key properties of (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 297.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 132849567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).